N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one

C88H96N12O19 — CID 157166067

About N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one

N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one (PubChem CID 157166067) has the molecular formula C88H96N12O19 and a molecular weight of 1625.80 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one
• PubChem CID: 157166067
• Molecular Formula: C88H96N12O19
• Molecular Weight: 1625.80 g/mol
• Exact Mass: 1624.69
• IUPAC Name: N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one
• SMILES: C=CCOC(=O)c1ccncc1.CC(=O)c1ccncc1.CCC(=O)c1ccncc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.CCOC(=O)c1ccncc1.COC(=O)c1ccncc1.O=C(NCCO)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccncc1)N(CCO)CCO
• InChI: InChI=1S/C12H9NO.C10H14N2O3.C10H11NO3.C9H11NO2.C9H9NO2.C8H10N2O2.C8H9NO2.C8H9NO.C7H7NO2.C7H7NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-12-9(11)7-8-3-5-10-6-4-8;1-2-7-12-9(11)8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;1-2-11-8(10)7-3-5-9-6-4-7;1-2-8(10)7-3-5-9-6-4-7;1-10-7(9)6-2-4-8-5-3-6;1-6(9)7-2-4-8-5-3-7/h1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;3-6H,2,7H2,1H3;2-6H,1,7H2;1-4,11H,5-6H2,(H,10,12);3-6H,2H2,1H3;3-6H,2H2,1H3;2-5H,1H3;2-5H,1H3
• InChIKey: AMXRRYOKGJKZLO-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 438.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.80
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one?

The IUPAC name of N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one (CID 157166067) is N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one.

What is the SMILES notation for N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one?

The canonical SMILES for N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one is C=CCOC(=O)c1ccncc1.CC(=O)c1ccncc1.CCC(=O)c1ccncc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.CCOC(=O)c1ccncc1.COC(=O)c1ccncc1.O=C(NCCO)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccncc1)N(CCO)CCO.

What is the InChIKey of N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one?

The InChIKey is AMXRRYOKGJKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO.C10H14N2O3.C10H11NO3.C9H11NO2.C9H9NO2.C8H10N2O2.C8H9NO2.C8H9NO.C7H7NO2.C7H7NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-12-9(11)7-8-3-5-10-6-4-8;1-2-7-12-9(11)8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;1-2-11-8(10)7-3-5-9-6-4-7;1-2-8(10)7-3-5-9-6-4-7;1-10-7(9)6-2-4-8-5-3-6;1-6(9)7-2-4-8-5-3-7/h1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;3-6H,2,7H2,1H3;2-6H,1,7H2;1-4,11H,5-6H2,(H,10,12);3-6H,2H2,1H3;3-6H,2H2,1H3;2-5H,1H3;2-5H,1H3.

What are the key properties of N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one?

N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one has a molecular weight of 1625.80 g/mol, XLogP of 10.54, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 157166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).