N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate

C62H82N12O9 — CID 161291633

IUPACN-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate
SMILESC=C(C)C(=O)NCCCn1ccnc1.C=C(C)C(=O)OCCCc1cccnc1.C=CC(=O)NCCCc1ccncc1.C=CC(=O)NCCCn1ccnc1.C=CC(=O)OCCCc1ccncc1.C=CC(=O)OCCCn1ccnc1
InChIInChI=1S/C12H15NO2.C11H14N2O.C11H13NO2.C10H15N3O.C9H13N3O.C9H12N2O2/c1-10(2)12(14)15-8-4-6-11-5-3-7-13-9-11;1-2-11(14)13-7-3-4-10-5-8-12-9-6-10;1-2-11(13)14-9-3-4-10-5-7-12-8-6-10;1-9(2)10(14)12-4-3-6-13-7-5-11-8-13;1-2-9(13)11-4-3-6-12-7-5-10-8-12;1-2-9(12)13-7-3-5-11-6-4-10-8-11/h3,5,7,9H,1,4,6,8H2,2H3;2,5-6,8-9H,1,3-4,7H2,(H,13,14);2,5-8H,1,3-4,9H2;5,7-8H,1,3-4,6H2,2H3,(H,12,14);2,5,7-8H,1,3-4,6H2,(H,11,13);2,4,6,8H,1,3,5,7H2
InChIKeyVGKRDYJGRITLLS-UHFFFAOYSA-N
MW1139.41 g/mol
LogP7.74
Rot. Bonds30

About N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate

N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate (PubChem CID 161291633) has the molecular formula C62H82N12O9 and a molecular weight of 1139.41 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate
PubChem CID161291633
Molecular FormulaC62H82N12O9
Molecular Weight1139.41 g/mol
Exact Mass1138.63
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate
SMILESC=C(C)C(=O)NCCCn1ccnc1.C=C(C)C(=O)OCCCc1cccnc1.C=CC(=O)NCCCc1ccncc1.C=CC(=O)NCCCn1ccnc1.C=CC(=O)OCCCc1ccncc1.C=CC(=O)OCCCn1ccnc1
InChIInChI=1S/C12H15NO2.C11H14N2O.C11H13NO2.C10H15N3O.C9H13N3O.C9H12N2O2/c1-10(2)12(14)15-8-4-6-11-5-3-7-13-9-11;1-2-11(14)13-7-3-4-10-5-8-12-9-6-10;1-2-11(13)14-9-3-4-10-5-7-12-8-6-10;1-9(2)10(14)12-4-3-6-13-7-5-11-8-13;1-2-9(13)11-4-3-6-12-7-5-10-8-12;1-2-9(12)13-7-3-5-11-6-4-10-8-11/h3,5,7,9H,1,4,6,8H2,2H3;2,5-6,8-9H,1,3-4,7H2,(H,13,14);2,5-8H,1,3-4,9H2;5,7-8H,1,3-4,6H2,2H3,(H,12,14);2,5,7-8H,1,3-4,6H2,(H,11,13);2,4,6,8H,1,3,5,7H2
InChIKeyVGKRDYJGRITLLS-UHFFFAOYSA-N
XLogP7.74
TPSA258.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.41
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate (CID 161291633) is N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate is C=C(C)C(=O)NCCCn1ccnc1.C=C(C)C(=O)OCCCc1cccnc1.C=CC(=O)NCCCc1ccncc1.C=CC(=O)NCCCn1ccnc1.C=CC(=O)OCCCc1ccncc1.C=CC(=O)OCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate?
The InChIKey is VGKRDYJGRITLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C11H14N2O.C11H13NO2.C10H15N3O.C9H13N3O.C9H12N2O2/c1-10(2)12(14)15-8-4-6-11-5-3-7-13-9-11;1-2-11(14)13-7-3-4-10-5-8-12-9-6-10;1-2-11(13)14-9-3-4-10-5-7-12-8-6-10;1-9(2)10(14)12-4-3-6-13-7-5-11-8-13;1-2-9(13)11-4-3-6-12-7-5-10-8-12;1-2-9(12)13-7-3-5-11-6-4-10-8-11/h3,5,7,9H,1,4,6,8H2,2H3;2,5-6,8-9H,1,3-4,7H2,(H,13,14);2,5-8H,1,3-4,9H2;5,7-8H,1,3-4,6H2,2H3,(H,12,14);2,5,7-8H,1,3-4,6H2,(H,11,13);2,4,6,8H,1,3,5,7H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate?
N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate has a molecular weight of 1139.41 g/mol, XLogP of 7.74, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methylprop-2-enamide;N-(3-imidazol-1-ylpropyl)prop-2-enamide;3-imidazol-1-ylpropyl prop-2-enoate;3-pyridin-3-ylpropyl 2-methylprop-2-enoate;N-(3-pyridin-4-ylpropyl)prop-2-enamide;3-pyridin-4-ylpropyl prop-2-enoate is sourced from PubChem (CID 161291633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).