2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine

C25H29N5O4 — CID 143865689

IUPAC2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine
SMILESCNC.Cc1cccc(C(O)CNc2cc[nH]c(=O)c2C2Nc3cc(C=O)c(C=O)cc3N2)c1
InChIInChI=1S/C23H22N4O4.C2H7N/c1-13-3-2-4-14(7-13)20(30)10-25-17-5-6-24-23(31)21(17)22-26-18-8-15(11-28)16(12-29)9-19(18)27-22;1-3-2/h2-9,11-12,20,22,26-27,30H,10H2,1H3,(H2,24,25,31);3H,1-2H3
InChIKeyLWKXDABWYYPXKL-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine

2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine (PubChem CID 143865689) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine
PubChem CID143865689
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine
SMILESCNC.Cc1cccc(C(O)CNc2cc[nH]c(=O)c2C2Nc3cc(C=O)c(C=O)cc3N2)c1
InChIInChI=1S/C23H22N4O4.C2H7N/c1-13-3-2-4-14(7-13)20(30)10-25-17-5-6-24-23(31)21(17)22-26-18-8-15(11-28)16(12-29)9-19(18)27-22;1-3-2/h2-9,11-12,20,22,26-27,30H,10H2,1H3,(H2,24,25,31);3H,1-2H3
InChIKeyLWKXDABWYYPXKL-UHFFFAOYSA-N
XLogP2.83
TPSA135.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
CID 143627925
2-(2-chloroanilino)-1-(3-methylphenyl)ethanol
CID 82044958
4-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-(6-methyl-2-piperazin-1-yl-7H-purin-8-yl)-1H-pyridin-2-one
CID 136502987
2-(cyclopropylamino)-1-(3-methylphenyl)ethanol
CID 62774704
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
2-(2-fluoro-4-methylanilino)-1-(3-fluorophenyl)ethanol
CID 60900960
N-[2-hydroxy-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
CID 110012074
2-(2-aminoethylamino)-1-(3-methylphenyl)ethanol
CID 21482954
2-(1-cyclopropylethylamino)-1-(3-methylphenyl)ethanol
CID 115894712
(1R)-1-(3-methylphenyl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 99704551
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine?
The IUPAC name of 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine (CID 143865689) is 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine.
What is the SMILES notation for 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine?
The canonical SMILES for 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine is CNC.Cc1cccc(C(O)CNc2cc[nH]c(=O)c2C2Nc3cc(C=O)c(C=O)cc3N2)c1.
What is the InChIKey of 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine?
The InChIKey is LWKXDABWYYPXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.C2H7N/c1-13-3-2-4-14(7-13)20(30)10-25-17-5-6-24-23(31)21(17)22-26-18-8-15(11-28)16(12-29)9-19(18)27-22;1-3-2/h2-9,11-12,20,22,26-27,30H,10H2,1H3,(H2,24,25,31);3H,1-2H3.
What are the key properties of 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine?
2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine has a molecular weight of 463.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-2-oxo-1H-pyridin-3-yl]-2,3-dihydro-1H-benzimidazole-5,6-dicarbaldehyde;N-methylmethanamine is sourced from PubChem (CID 143865689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).