benzyl 4-(dimethylamino)azepane-1-carboxylate

C16H24N2O2 — CID 59598099

IUPACbenzyl 4-(dimethylamino)azepane-1-carboxylate
SMILESCN(C)C1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-9-6-11-18(12-10-15)16(19)20-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
InChIKeyVCFQXTSHIKAOTH-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.74
Rot. Bonds3

About benzyl 4-(dimethylamino)azepane-1-carboxylate

benzyl 4-(dimethylamino)azepane-1-carboxylate (PubChem CID 59598099) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)azepane-1-carboxylate
PubChem CID59598099
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namebenzyl 4-(dimethylamino)azepane-1-carboxylate
SMILESCN(C)C1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-9-6-11-18(12-10-15)16(19)20-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
InChIKeyVCFQXTSHIKAOTH-UHFFFAOYSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-(dimethylamino)azepane-1-carboxylate 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

2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)azepane-1-carboxylate?
The IUPAC name of benzyl 4-(dimethylamino)azepane-1-carboxylate (CID 59598099) is benzyl 4-(dimethylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(dimethylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl 4-(dimethylamino)azepane-1-carboxylate is CN(C)C1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(dimethylamino)azepane-1-carboxylate?
The InChIKey is VCFQXTSHIKAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)15-9-6-11-18(12-10-15)16(19)20-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3.
What are the key properties of benzyl 4-(dimethylamino)azepane-1-carboxylate?
benzyl 4-(dimethylamino)azepane-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)azepane-1-carboxylate is sourced from PubChem (CID 59598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).