(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide

C14H16Cl2N2O — CID 40618936

IUPAC(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCc1ccc(/C=N\NC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2N2O/c1-3-10-4-6-11(7-5-10)8-17-18-12(19)13(2)9-14(13,15)16/h4-8H,3,9H2,1-2H3,(H,18,19)/b17-8-/t13-/m0/s1
InChIKeyXYWXYOXSGCCDLB-KCXFFNSDSA-N
MW299.20 g/mol
LogP3.28
Rot. Bonds4

About (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 40618936) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID40618936
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCc1ccc(/C=N\NC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2N2O/c1-3-10-4-6-11(7-5-10)8-17-18-12(19)13(2)9-14(13,15)16/h4-8H,3,9H2,1-2H3,(H,18,19)/b17-8-/t13-/m0/s1
InChIKeyXYWXYOXSGCCDLB-KCXFFNSDSA-N
XLogP3.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide (CID 40618936) is (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide is CCc1ccc(/C=N\NC(=O)[C@]2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is XYWXYOXSGCCDLB-KCXFFNSDSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-3-10-4-6-11(7-5-10)8-17-18-12(19)13(2)9-14(13,15)16/h4-8H,3,9H2,1-2H3,(H,18,19)/b17-8-/t13-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 299.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[(Z)-(4-ethylphenyl)methylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 40618936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).