4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride

C16H22ClN3O2 — CID 68549109

IUPAC4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C16H21N3O2.ClH/c17-15(20)12-4-6-14(7-5-12)18-8-1-9-19(11-10-18)16(21)13-2-3-13;/h4-7,13H,1-3,8-11H2,(H2,17,20);1H
InChIKeyAWLMMJGHQLJIEF-UHFFFAOYSA-N
MW323.82 g/mol
LogP1.66
Rot. Bonds3

About 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride

4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride (PubChem CID 68549109) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
PubChem CID68549109
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C16H21N3O2.ClH/c17-15(20)12-4-6-14(7-5-12)18-8-1-9-19(11-10-18)16(21)13-2-3-13;/h4-7,13H,1-3,8-11H2,(H2,17,20);1H
InChIKeyAWLMMJGHQLJIEF-UHFFFAOYSA-N
XLogP1.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]benzamide
CID 68550560
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]benzamide;dihydrochloride
CID 119890505
4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
CID 68721294
4-[4-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]benzamide
CID 98762392
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
4-[4-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
CID 136580851
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079073
cyclopropyl-[4-[4-(1,3-dihydroisoindol-2-yl)phenyl]piperazin-1-yl]methanone
CID 141336827
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The IUPAC name of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride (CID 68549109) is 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride is Cl.NC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The InChIKey is AWLMMJGHQLJIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c17-15(20)12-4-6-14(7-5-12)18-8-1-9-19(11-10-18)16(21)13-2-3-13;/h4-7,13H,1-3,8-11H2,(H2,17,20);1H.
What are the key properties of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 68549109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).