N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide

C19H26N2O2 — CID 56835642

IUPACN-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide
SMILESCc1ccccc1CN1CCCCC(NC(=O)C2CCC2)C1=O
InChIInChI=1S/C19H26N2O2/c1-14-7-2-3-8-16(14)13-21-12-5-4-11-17(19(21)23)20-18(22)15-9-6-10-15/h2-3,7-8,15,17H,4-6,9-13H2,1H3,(H,20,22)
InChIKeyAGMWCUWVTPHUAS-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.79
Rot. Bonds4

About N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide

N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide (PubChem CID 56835642) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide
PubChem CID56835642
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide
SMILESCc1ccccc1CN1CCCCC(NC(=O)C2CCC2)C1=O
InChIInChI=1S/C19H26N2O2/c1-14-7-2-3-8-16(14)13-21-12-5-4-11-17(19(21)23)20-18(22)15-9-6-10-15/h2-3,7-8,15,17H,4-6,9-13H2,1H3,(H,20,22)
InChIKeyAGMWCUWVTPHUAS-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide (CID 56835642) is N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide is Cc1ccccc1CN1CCCCC(NC(=O)C2CCC2)C1=O.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide?
The InChIKey is AGMWCUWVTPHUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-7-2-3-8-16(14)13-21-12-5-4-11-17(19(21)23)20-18(22)15-9-6-10-15/h2-3,7-8,15,17H,4-6,9-13H2,1H3,(H,20,22).
What are the key properties of N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide?
N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide has a molecular weight of 314.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 56835642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).