2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone

C13H18ClN3O — CID 142710170

IUPAC2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H18ClN3O/c14-11-3-1-4-12(9-11)16-10-13(18)17-7-2-5-15-6-8-17/h1,3-4,9,15-16H,2,5-8,10H2
InChIKeyQOUJHZUTOLELJN-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.57
Rot. Bonds3

About 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone

2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 142710170) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID142710170
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H18ClN3O/c14-11-3-1-4-12(9-11)16-10-13(18)17-7-2-5-15-6-8-17/h1,3-4,9,15-16H,2,5-8,10H2
InChIKeyQOUJHZUTOLELJN-UHFFFAOYSA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
1-(3-chlorophenyl)-3-(2-oxo-2-piperazin-1-ylethyl)urea
CID 61176836
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
2-(3-chloroanilino)-1-morpholin-4-ylethanone
CID 28580621
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 62647379
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
2-(3-chloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004656
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone (CID 142710170) is 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone is O=C(CNc1cccc(Cl)c1)N1CCCNCC1.
What is the InChIKey of 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is QOUJHZUTOLELJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-11-3-1-4-12(9-11)16-10-13(18)17-7-2-5-15-6-8-17/h1,3-4,9,15-16H,2,5-8,10H2.
What are the key properties of 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone?
2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 267.76 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 142710170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).