N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide

C16H23ClN2O — CID 113216316

IUPACN-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide
SMILESCC(C)(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O/c1-16(2,13-7-9-14(17)10-8-13)18-15(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3,(H,18,20)
InChIKeyIZUHYXKOUMFOFM-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.16
Rot. Bonds2

About N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide

N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide (PubChem CID 113216316) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide
PubChem CID113216316
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide
SMILESCC(C)(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O/c1-16(2,13-7-9-14(17)10-8-13)18-15(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3,(H,18,20)
InChIKeyIZUHYXKOUMFOFM-UHFFFAOYSA-N
XLogP4.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[2-(4-chlorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
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2-(2-chlorophenyl)-N-[2-(4-chlorophenyl)propan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide (CID 113216316) is N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide is CC(C)(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide?
The InChIKey is IZUHYXKOUMFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-16(2,13-7-9-14(17)10-8-13)18-15(20)19-11-5-3-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide?
N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide has a molecular weight of 294.83 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)propan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 113216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).