2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide

C18H26ClN3O2 — CID 47068779

IUPAC2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
SMILESCCCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O2/c1-3-7-17(23)22-11-6-10-21(12-13-22)14(2)18(24)20-16-9-5-4-8-15(16)19/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,24)
InChIKeyMAHDDRHSMKQRGZ-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide

2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide (PubChem CID 47068779) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
PubChem CID47068779
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
SMILESCCCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O2/c1-3-7-17(23)22-11-6-10-21(12-13-22)14(2)18(24)20-16-9-5-4-8-15(16)19/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,24)
InChIKeyMAHDDRHSMKQRGZ-UHFFFAOYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
N-(2-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18094405
2-(4-benzoylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 18094231
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 47068776
2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 87021855
(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 52503097
N-(2-chlorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 18282245
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 18094837
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)propanamide
CID 51086745
N-(3-chlorophenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide
CID 87021789
N-(2-butan-2-ylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 55364692
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275425

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide?
The IUPAC name of 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide (CID 47068779) is 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide is CCCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide?
The InChIKey is MAHDDRHSMKQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-3-7-17(23)22-11-6-10-21(12-13-22)14(2)18(24)20-16-9-5-4-8-15(16)19/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,24).
What are the key properties of 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide?
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide has a molecular weight of 351.88 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 47068779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).