cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide

C16H18Cl2N2O2 — CID 124731814

IUPACcis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide
SMILESO=C1NCCCC[C@@H]1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c17-12-5-4-9(7-13(12)18)10-8-11(10)15(21)20-14-3-1-2-6-19-16(14)22/h4-5,7,10-11,14H,1-3,6,8H2,(H,19,22)(H,20,21)/t10-,11-,14-/m0/s1
InChIKeyJEHSTBJFVQUORH-MJVIPROJSA-N
MW341.24 g/mol
LogP2.88
Rot. Bonds3

About cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide (PubChem CID 124731814) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide
PubChem CID124731814
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Namecis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide
SMILESO=C1NCCCC[C@@H]1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c17-12-5-4-9(7-13(12)18)10-8-11(10)15(21)20-14-3-1-2-6-19-16(14)22/h4-5,7,10-11,14H,1-3,6,8H2,(H,19,22)(H,20,21)/t10-,11-,14-/m0/s1
InChIKeyJEHSTBJFVQUORH-MJVIPROJSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 119451122
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 119522635
N-(2-oxoazepan-3-yl)-5-phenylpyrazolidine-3-carboxamide
CID 52991115
4-amino-2-methyl-N-(2-oxopiperidin-3-yl)cyclohexane-1-carboxamide
CID 62783041
4-chloro-3-iodo-N-(2-oxopiperidin-3-yl)benzamide
CID 47478589
4-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-3,3-dimethylpiperazin-2-one
CID 119032644

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide (CID 124731814) is cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide is O=C1NCCCC[C@@H]1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide?
The InChIKey is JEHSTBJFVQUORH-MJVIPROJSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c17-12-5-4-9(7-13(12)18)10-8-11(10)15(21)20-14-3-1-2-6-19-16(14)22/h4-5,7,10-11,14H,1-3,6,8H2,(H,19,22)(H,20,21)/t10-,11-,14-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide has a molecular weight of 341.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3,4-dichlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 124731814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).