3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide

C18H28N4O2 — CID 119870425

IUPAC3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
SMILESCC(N)CC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C18H28N4O2/c1-14(19)11-17(23)20-15-7-6-8-16(12-15)21-18(24)13-22-9-4-2-3-5-10-22/h6-8,12,14H,2-5,9-11,13,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyDFTSYSXARQHHGH-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.18
Rot. Bonds6

About 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide

3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide (PubChem CID 119870425) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
PubChem CID119870425
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
SMILESCC(N)CC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1
InChIInChI=1S/C18H28N4O2/c1-14(19)11-17(23)20-15-7-6-8-16(12-15)21-18(24)13-22-9-4-2-3-5-10-22/h6-8,12,14H,2-5,9-11,13,19H2,1H3,(H,20,23)(H,21,24)
InChIKeyDFTSYSXARQHHGH-UHFFFAOYSA-N
XLogP2.18
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
CID 119870437
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814595
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-(azepan-1-yl)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54814466
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026
N-[3-(3-aminobutanoylamino)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119710490
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide?
The IUPAC name of 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide (CID 119870425) is 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide?
The canonical SMILES for 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide is CC(N)CC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1.
What is the InChIKey of 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide?
The InChIKey is DFTSYSXARQHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(19)11-17(23)20-15-7-6-8-16(12-15)21-18(24)13-22-9-4-2-3-5-10-22/h6-8,12,14H,2-5,9-11,13,19H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide?
3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide has a molecular weight of 332.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 119870425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).