4-(1,4-diazepan-1-yl)benzamide;hydrochloride

C12H18ClN3O — CID 68552362

IUPAC4-(1,4-diazepan-1-yl)benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C12H17N3O.ClH/c13-12(16)10-2-4-11(5-3-10)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2,(H2,13,16);1H
InChIKeyOJJPTFRNDMOMKU-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.01
Rot. Bonds2

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

4-(1,4-diazepan-1-yl)benzamide;hydrochloride (PubChem CID 68552362) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)benzamide;hydrochloride
PubChem CID68552362
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-(1,4-diazepan-1-yl)benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C12H17N3O.ClH/c13-12(16)10-2-4-11(5-3-10)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2,(H2,13,16);1H
InChIKeyOJJPTFRNDMOMKU-UHFFFAOYSA-N
XLogP1.01
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-[4-(1,4-diazepan-1-yl)phenyl]methanone
CID 69365668
4-pyrazolidin-1-ylbenzamide
CID 130822150
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
CID 43138481
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]benzamide;dihydrochloride
CID 119890505
2-(1,4-diazepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 155943283
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 68549109
4-[3-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide
CID 126470689
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
CID 158963666
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)benzamide;hydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-yl)benzamide;hydrochloride (CID 68552362) is 4-(1,4-diazepan-1-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-yl)benzamide;hydrochloride is Cl.NC(=O)c1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)benzamide;hydrochloride?
The InChIKey is OJJPTFRNDMOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.ClH/c13-12(16)10-2-4-11(5-3-10)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2,(H2,13,16);1H.
What are the key properties of 4-(1,4-diazepan-1-yl)benzamide;hydrochloride?
4-(1,4-diazepan-1-yl)benzamide;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 68552362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).