2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide

C24H24N6O2 — CID 142174621

IUPAC2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)c2nc(-c3c(NC=C(CO)Cc4ccccc4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H24N6O2/c1-14-9-17(22(25)26)11-19-21(14)30-23(29-19)20-18(7-8-27-24(20)32)28-12-16(13-31)10-15-5-3-2-4-6-15/h2-9,11-12,31H,10,13H2,1H3,(H3,25,26)(H,29,30)(H2,27,28,32)
InChIKeyQNALIBCGRWEDCX-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide

2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide (PubChem CID 142174621) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
PubChem CID142174621
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)c2nc(-c3c(NC=C(CO)Cc4ccccc4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H24N6O2/c1-14-9-17(22(25)26)11-19-21(14)30-23(29-19)20-18(7-8-27-24(20)32)28-12-16(13-31)10-15-5-3-2-4-6-15/h2-9,11-12,31H,10,13H2,1H3,(H3,25,26)(H,29,30)(H2,27,28,32)
InChIKeyQNALIBCGRWEDCX-UHFFFAOYSA-N
XLogP3.04
TPSA143.67 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one
CID 135875708
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875709
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875710
3-(1,3-Dihydrobenzimidazol-2-ylidene)-1-ethylquinoline-2,4-dione
CID 135421575
3-(1H-benzimidazol-2-yl)-4-hydroxy-1-propylquinolin-2(1H)-one
CID 135441025
N-{(1S,2S)-1-[(2,4-Dimethyl-benzylamino)-methyl]-2-hydroxy-pentyl}-2-(4-trifluoromethyl-1H-benzoimidazol-2-yl)-acetamide
CID 11155781
N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 11213695
5-N-cyclopropyl-3-N-methyl-1-[(2-methyl-1H-benzimidazol-4-yl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 135323876
3-(1H-benzo[d]imidazol-2-yl)-6-methyl-4-(piperidin-3-ylamino)quinolin-2(1H)-one
CID 135399706
4-Amino-3-(5,6-dimethylbenzimidazol-2-yl)hydroquinolin-2-one
CID 135400982
4-Amino-3-(6-methylbenzimidazol-2-yl)hydroquinolin-2-one
CID 135407156
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-3-(3-fluorophenyl)-1-hydroxypropan-2-ylamino)pyridin-2(1H)-one
CID 135424490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide (CID 142174621) is 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1cc(C)c2nc(-c3c(NC=C(CO)Cc4ccccc4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is QNALIBCGRWEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14-9-17(22(25)26)11-19-21(14)30-23(29-19)20-18(7-8-27-24(20)32)28-12-16(13-31)10-15-5-3-2-4-6-15/h2-9,11-12,31H,10,13H2,1H3,(H3,25,26)(H,29,30)(H2,27,28,32).
What are the key properties of 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide?
2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 428.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-benzyl-3-hydroxyprop-1-enyl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 142174621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).