propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate

C18H26N2O3 — CID 54812870

IUPACpropyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-13-23-18(22)15-7-9-16(10-8-15)19-14-17(21)20-11-5-3-4-6-12-20/h7-10,19H,2-6,11-14H2,1H3
InChIKeyZBFSUDBGYDXXLY-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.07
Rot. Bonds6

About propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate

propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate (PubChem CID 54812870) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
PubChem CID54812870
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namepropyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-13-23-18(22)15-7-9-16(10-8-15)19-14-17(21)20-11-5-3-4-6-12-20/h7-10,19H,2-6,11-14H2,1H3
InChIKeyZBFSUDBGYDXXLY-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
propyl 4-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzoate
CID 24615008
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836236
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
propyl 4-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]benzoate
CID 26199007
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-1-piperidin-1-ylethanone
CID 54831366
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
CID 54824937
propyl 4-[[2-(dipropylamino)-2-oxoethyl]amino]benzoate
CID 54812724

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate (CID 54812870) is propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate is CCCOC(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is ZBFSUDBGYDXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-13-23-18(22)15-7-9-16(10-8-15)19-14-17(21)20-11-5-3-4-6-12-20/h7-10,19H,2-6,11-14H2,1H3.
What are the key properties of propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate?
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 318.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54812870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).