(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide

C16H22N2O2 — CID 164629620

IUPAC(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@]2(C)CCCCC(=O)N2)cc1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)11-17-15(20)16(2)10-4-3-5-14(19)18-16/h6-9H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyQLLINFDMAMWFEZ-INIZCTEOSA-N
MW274.36 g/mol
LogP2.06
Rot. Bonds3

About (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide

(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 164629620) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID164629620
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@]2(C)CCCCC(=O)N2)cc1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)11-17-15(20)16(2)10-4-3-5-14(19)18-16/h6-9H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyQLLINFDMAMWFEZ-INIZCTEOSA-N
XLogP2.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide (CID 164629620) is (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide is Cc1ccc(CNC(=O)[C@]2(C)CCCCC(=O)N2)cc1.
What is the InChIKey of (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is QLLINFDMAMWFEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)11-17-15(20)16(2)10-4-3-5-14(19)18-16/h6-9H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,19)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide?
(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 164629620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).