(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C24H21ClN2O2 — CID 7037543

IUPAC(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCOc1ccc(Cl)cc1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c1-29-22-13-12-20(25)14-17(22)16-26-27-23(28)21-15-24(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,21H,15H2,1H3,(H,27,28)/b26-16-/t21-/m1/s1
InChIKeyBISNYBNGIICEOG-YQUKCCFRSA-N
MW404.90 g/mol
LogP4.80
Rot. Bonds6

About (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 7037543) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID7037543
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCOc1ccc(Cl)cc1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c1-29-22-13-12-20(25)14-17(22)16-26-27-23(28)21-15-24(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,21H,15H2,1H3,(H,27,28)/b26-16-/t21-/m1/s1
InChIKeyBISNYBNGIICEOG-YQUKCCFRSA-N
XLogP4.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 2837311
2,2-diphenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 162647013
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 16760798
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
(1R)-N-[(3,5-diiodo-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 129438356
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4051908
(1R)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 5456388
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852920
N'-[(5-chloro-2-methoxyphenyl)methylideneamino]-N-phenylbutanediamide
CID 5003294
(1S)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852332

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 7037543) is (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is COc1ccc(Cl)cc1/C=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is BISNYBNGIICEOG-YQUKCCFRSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-29-22-13-12-20(25)14-17(22)16-26-27-23(28)21-15-24(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,16,21H,15H2,1H3,(H,27,28)/b26-16-/t21-/m1/s1.
What are the key properties of (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7037543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).