N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C16H15ClN4O — CID 110514872

IUPACN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C16H15ClN4O/c1-2-22-15-8-7-11(9-12(15)17)10-18-21-16-19-13-5-3-4-6-14(13)20-16/h3-10H,2H2,1H3,(H2,19,20,21)/b18-10-
InChIKeyMMAAVORLOTXYSS-ZDLGFXPLSA-N
MW314.78 g/mol
LogP4.06
Rot. Bonds5

About N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 110514872) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID110514872
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C16H15ClN4O/c1-2-22-15-8-7-11(9-12(15)17)10-18-21-16-19-13-5-3-4-6-14(13)20-16/h3-10H,2H2,1H3,(H2,19,20,21)/b18-10-
InChIKeyMMAAVORLOTXYSS-ZDLGFXPLSA-N
XLogP4.06
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.06
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

N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(E)-(4-methylphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 14088787
N-[(Z)-quinolin-6-ylmethylideneamino]-1H-benzimidazol-2-amine
CID 6036074
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
2-[(2Z)-2-[(3-chloro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787647
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110512019

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 110514872) is N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is CCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is MMAAVORLOTXYSS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-2-22-15-8-7-11(9-12(15)17)10-18-21-16-19-13-5-3-4-6-14(13)20-16/h3-10H,2H2,1H3,(H2,19,20,21)/b18-10-.
What are the key properties of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 314.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110514872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).