benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate

C24H30N2O3 — CID 20598087

IUPACbenzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
SMILESCCC(=O)N(CC1CCCCN(C(=O)OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C24H30N2O3/c1-2-23(27)26(22-14-7-4-8-15-22)18-21-13-9-10-16-25(17-21)24(28)29-19-20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,2,9-10,13,16-19H2,1H3
InChIKeyJSIQPHYXAHCTIH-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.87
Rot. Bonds6

About benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate

benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate (PubChem CID 20598087) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
PubChem CID20598087
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namebenzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
SMILESCCC(=O)N(CC1CCCCN(C(=O)OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C24H30N2O3/c1-2-23(27)26(22-14-7-4-8-15-22)18-21-13-9-10-16-25(17-21)24(28)29-19-20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,2,9-10,13,16-19H2,1H3
InChIKeyJSIQPHYXAHCTIH-UHFFFAOYSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
CID 59807157
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
CID 57086462
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide
CID 142099231
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate?
The IUPAC name of benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate (CID 20598087) is benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate.
What is the SMILES notation for benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate?
The canonical SMILES for benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate is CCC(=O)N(CC1CCCCN(C(=O)OCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate?
The InChIKey is JSIQPHYXAHCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-23(27)26(22-14-7-4-8-15-22)18-21-13-9-10-16-25(17-21)24(28)29-19-20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,2,9-10,13,16-19H2,1H3.
What are the key properties of benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate?
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate is sourced from PubChem (CID 20598087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).