N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide

C29H36N4O — CID 89211411

About N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide

N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 89211411) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 89211411
• Molecular Formula: C29H36N4O
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.29
• IUPAC Name: N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide
• SMILES: C=C(C)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccnc(-c3ccc(CC)cc3)c2)cc1
• InChI: InChI=1S/C29H36N4O/c1-6-22-7-11-24(12-8-22)27-17-25(15-16-31-27)28(34)33(20-29(4,5)19-30)18-23-9-13-26(14-10-23)32-21(2)3/h7-17,32H,2,6,18-20,30H2,1,3-5H3
• InChIKey: HWOZKFGELYTXHH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide (CID 89211411) is N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide is C=C(C)Nc1ccc(CN(CC(C)(C)CN)C(=O)c2ccnc(-c3ccc(CC)cc3)c2)cc1.

What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is HWOZKFGELYTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-6-22-7-11-24(12-8-22)27-17-25(15-16-31-27)28(34)33(20-29(4,5)19-30)18-23-9-13-26(14-10-23)32-21(2)3/h7-17,32H,2,6,18-20,30H2,1,3-5H3.

What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide?

N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,2-dimethylpropyl)-2-(4-ethylphenyl)-N-[[4-(prop-1-en-2-ylamino)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 89211411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).