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

C24H25ClN6O3 — CID 135681852

IUPAC2-[4-[[2-(3-chloro-4-methoxyphenyl)-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)c4ccc(OC)c(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H25ClN6O3/c1-12-8-14(22(26)27-2)10-17-21(12)31-23(30-17)20-16(6-7-28-24(20)33)29-11-18(32)13-4-5-19(34-3)15(25)9-13/h4-10,18,32H,11H2,1-3H3,(H2,26,27)(H,30,31)(H2,28,29,33)
InChIKeyRHTQMMRIBLMVQL-UHFFFAOYSA-N
MW480.96 g/mol
LogP3.37
Rot. Bonds7

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

2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide (PubChem CID 135681852) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
PubChem CID135681852
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name2-[4-[[2-(3-chloro-4-methoxyphenyl)-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)c4ccc(OC)c(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C24H25ClN6O3/c1-12-8-14(22(26)27-2)10-17-21(12)31-23(30-17)20-16(6-7-28-24(20)33)29-11-18(32)13-4-5-19(34-3)15(25)9-13/h4-10,18,32H,11H2,1-3H3,(H2,26,27)(H,30,31)(H2,28,29,33)
InChIKeyRHTQMMRIBLMVQL-UHFFFAOYSA-N
XLogP3.37
TPSA141.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 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) is 2-[4-[[2-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[[2-(3-chloro-4-methoxyphenyl)-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)c4ccc(OC)c(Cl)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is RHTQMMRIBLMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-12-8-14(22(26)27-2)10-17-21(12)31-23(30-17)20-16(6-7-28-24(20)33)29-11-18(32)13-4-5-19(34-3)15(25)9-13/h4-10,18,32H,11H2,1-3H3,(H2,26,27)(H,30,31)(H2,28,29,33).
What are the key properties of 2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide?
2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 480.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135681852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).