3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride

C19H32Cl2N4O2 — CID 120502947

IUPAC3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-14(15(2)20)19(25)22-17-9-7-16(8-10-17)21-18(24)13-23-11-5-3-4-6-12-23;;/h7-10,14-15H,3-6,11-13,20H2,1-2H3,(H,21,24)(H,22,25);2*1H
InChIKeyZOOGIXPQNMLODR-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.27
Rot. Bonds6

About 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride

3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride (PubChem CID 120502947) has the molecular formula C19H32Cl2N4O2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
PubChem CID120502947
Molecular FormulaC19H32Cl2N4O2
Molecular Weight419.40 g/mol
Exact Mass418.19
IUPAC Name3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-14(15(2)20)19(25)22-17-9-7-16(8-10-17)21-18(24)13-23-11-5-3-4-6-12-23;;/h7-10,14-15H,3-6,11-13,20H2,1-2H3,(H,21,24)(H,22,25);2*1H
InChIKeyZOOGIXPQNMLODR-UHFFFAOYSA-N
XLogP3.27
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
CID 119871145
2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 120669658
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-phenylacetamide
CID 119871125
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
CID 120502556
N-[4-[1-(4-hydroxyphenyl)ethyl]phenyl]-2-piperidin-1-ylacetamide
CID 145430137
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-2-piperidin-1-ylacetamide
CID 51686284
(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
CID 119870437
3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
CID 120504393

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride (CID 120502947) is 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride is CC(N)C(C)C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride?
The InChIKey is ZOOGIXPQNMLODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.2ClH/c1-14(15(2)20)19(25)22-17-9-7-16(8-10-17)21-18(24)13-23-11-5-3-4-6-12-23;;/h7-10,14-15H,3-6,11-13,20H2,1-2H3,(H,21,24)(H,22,25);2*1H.
What are the key properties of 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride?
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride has a molecular weight of 419.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride is sourced from PubChem (CID 120502947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).