2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide

C23H23ClN6O2 — CID 135681730

IUPAC2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H23ClN6O2/c1-12-8-14(21(25)26-2)10-17-20(12)30-22(29-17)19-16(6-7-27-23(19)32)28-11-18(31)13-4-3-5-15(24)9-13/h3-10,18,31H,11H2,1-2H3,(H2,25,26)(H,29,30)(H2,27,28,32)
InChIKeyWGPYWDLNUPWWNN-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide (PubChem CID 135681730) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
PubChem CID135681730
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H23ClN6O2/c1-12-8-14(21(25)26-2)10-17-20(12)30-22(29-17)19-16(6-7-27-23(19)32)28-11-18(31)13-4-3-5-15(24)9-13/h3-10,18,31H,11H2,1-2H3,(H2,25,26)(H,29,30)(H2,27,28,32)
InChIKeyWGPYWDLNUPWWNN-UHFFFAOYSA-N
XLogP3.36
TPSA132.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.36
H-Bond Donors ≤ 55
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

N'-amino-2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
CID 136655043
2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681852
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
2-[4-[[1-(3-chlorophenyl)-3-hydroxypropan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135553243
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681563
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681601
3-(6-acetyl-4-methyl-1H-benzimidazol-2-yl)-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyridin-2-one
CID 135553292
tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 135553465
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859
2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
CID 136595939
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(dimethylamino)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide (CID 135681730) is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide is C/N=C(\N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is WGPYWDLNUPWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-12-8-14(21(25)26-2)10-17-20(12)30-22(29-17)19-16(6-7-27-23(19)32)28-11-18(31)13-4-3-5-15(24)9-13/h3-10,18,31H,11H2,1-2H3,(H2,25,26)(H,29,30)(H2,27,28,32).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 450.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135681730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).