1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C17H20Cl2N2O2 — CID 108980503

IUPAC1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H20Cl2N2O2/c18-13-6-5-12(11-14(13)19)20-15(22)17(7-8-17)16(23)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,20,22)
InChIKeyKISHESDCOSDBSB-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.11
Rot. Bonds3

About 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 108980503) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID108980503
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Name1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H20Cl2N2O2/c18-13-6-5-12(11-14(13)19)20-15(22)17(7-8-17)16(23)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,20,22)
InChIKeyKISHESDCOSDBSB-UHFFFAOYSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971674
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972109
N-(3-chlorophenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972050
N-(3,5-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971734
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972102
1-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 108974500
N-(2,4-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971732
1-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 108980445
N-(3-methoxyphenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972063
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
N-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971682
1-(azepane-1-carbonyl)-N-[4-(diethylamino)phenyl]cyclopropane-1-carboxamide
CID 108980477

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 108980503) is 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is KISHESDCOSDBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c18-13-6-5-12(11-14(13)19)20-15(22)17(7-8-17)16(23)21-9-3-1-2-4-10-21/h5-6,11H,1-4,7-10H2,(H,20,22).
What are the key properties of 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 355.27 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108980503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).