ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate

C16H21N3O4 — CID 54104528

IUPACethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C16H21N3O4/c1-2-23-15(21)11-6-5-7-12(10-11)18-16(22)19-13-8-3-4-9-17-14(13)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyNCUSCCNFAJTKMO-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.65
Rot. Bonds4

About ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate

ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate (PubChem CID 54104528) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate
PubChem CID54104528
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C16H21N3O4/c1-2-23-15(21)11-6-5-7-12(10-11)18-16(22)19-13-8-3-4-9-17-14(13)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyNCUSCCNFAJTKMO-UHFFFAOYSA-N
XLogP1.65
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
1-[(3R)-2-oxoazepan-3-yl]-3-(3-pyridin-2-yloxyphenyl)urea
CID 124608069
ethyl 3-[[3-[(2,6-dimethylpiperidin-3-yl)carbamoylamino]benzoyl]amino]benzoate
CID 166355416
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(piperidine-3-carbonylamino)benzoate
CID 61260625
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate (CID 54104528) is ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC2CCCCNC2=O)c1.
What is the InChIKey of ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate?
The InChIKey is NCUSCCNFAJTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-23-15(21)11-6-5-7-12(10-11)18-16(22)19-13-8-3-4-9-17-14(13)20/h5-7,10,13H,2-4,8-9H2,1H3,(H,17,20)(H2,18,19,22).
What are the key properties of ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate?
ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate has a molecular weight of 319.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 54104528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).