N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine

C22H19ClN4O — CID 110511861

IUPACN-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(N/N=C\c3cccc(OCc4ccc(Cl)cc4)c3)[nH]c2c1
InChIInChI=1S/C22H19ClN4O/c1-15-5-10-20-21(11-15)26-22(25-20)27-24-13-17-3-2-4-19(12-17)28-14-16-6-8-18(23)9-7-16/h2-13H,14H2,1H3,(H2,25,26,27)/b24-13-
InChIKeyOTXLSXVFFUKTKE-CFRMEGHHSA-N
MW390.87 g/mol
LogP5.55
Rot. Bonds6

About N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine

N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 110511861) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
PubChem CID110511861
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC NameN-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
SMILESCc1ccc2nc(N/N=C\c3cccc(OCc4ccc(Cl)cc4)c3)[nH]c2c1
InChIInChI=1S/C22H19ClN4O/c1-15-5-10-20-21(11-15)26-22(25-20)27-24-13-17-3-2-4-19(12-17)28-14-16-6-8-18(23)9-7-16/h2-13H,14H2,1H3,(H2,25,26,27)/b24-13-
InChIKeyOTXLSXVFFUKTKE-CFRMEGHHSA-N
XLogP5.55
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532458
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511818
6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110511816
2-[(2E)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135704630
6-methyl-N-[(Z)-(4-pentoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110511992
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517782
N-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511995
6-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-benzimidazol-2-amine
CID 110512014
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine (CID 110511861) is N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine is Cc1ccc2nc(N/N=C\c3cccc(OCc4ccc(Cl)cc4)c3)[nH]c2c1.
What is the InChIKey of N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The InChIKey is OTXLSXVFFUKTKE-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-15-5-10-20-21(11-15)26-22(25-20)27-24-13-17-3-2-4-19(12-17)28-14-16-6-8-18(23)9-7-16/h2-13H,14H2,1H3,(H2,25,26,27)/b24-13-.
What are the key properties of N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine has a molecular weight of 390.87 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 110511861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).