N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide

C18H27N3O2 — CID 54814594

IUPACN-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-14(2)18(23)20-16-9-7-15(8-10-16)19-17(22)13-21-11-5-3-4-6-12-21/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQYJQUYMOLHWKGF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.10
Rot. Bonds5

About N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 54814594) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID54814594
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1
InChIInChI=1S/C18H27N3O2/c1-14(2)18(23)20-16-9-7-15(8-10-16)19-17(22)13-21-11-5-3-4-6-12-21/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQYJQUYMOLHWKGF-UHFFFAOYSA-N
XLogP3.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
CID 119871145
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
CID 120502947
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-[4-[1-(4-hydroxyphenyl)ethyl]phenyl]-2-piperidin-1-ylacetamide
CID 145430137
2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 120669658
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-2-piperidin-1-ylacetamide
CID 51686284
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
2-(azepan-1-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2104267
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-phenylacetamide
CID 119871125
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide (CID 54814594) is N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1.
What is the InChIKey of N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is QYJQUYMOLHWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)18(23)20-16-9-7-15(8-10-16)19-17(22)13-21-11-5-3-4-6-12-21/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 317.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 54814594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).