N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride

C19H22ClN3O2 — CID 119417229

IUPACN-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)N2CCCNCC2)cc1)c1ccccc1
InChIInChI=1S/C19H21N3O2.ClH/c23-18(15-5-2-1-3-6-15)21-17-9-7-16(8-10-17)19(24)22-13-4-11-20-12-14-22;/h1-3,5-10,20H,4,11-14H2,(H,21,23);1H
InChIKeyAGCGUGDRMZLVAS-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.80
Rot. Bonds3

About N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride

N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride (PubChem CID 119417229) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
PubChem CID119417229
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC NameN-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)N2CCCNCC2)cc1)c1ccccc1
InChIInChI=1S/C19H21N3O2.ClH/c23-18(15-5-2-1-3-6-15)21-17-9-7-16(8-10-17)19(24)22-13-4-11-20-12-14-22;/h1-3,5-10,20H,4,11-14H2,(H,21,23);1H
InChIKeyAGCGUGDRMZLVAS-UHFFFAOYSA-N
XLogP2.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride?
The IUPAC name of N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride (CID 119417229) is N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride is Cl.O=C(Nc1ccc(C(=O)N2CCCNCC2)cc1)c1ccccc1.
What is the InChIKey of N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride?
The InChIKey is AGCGUGDRMZLVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c23-18(15-5-2-1-3-6-15)21-17-9-7-16(8-10-17)19(24)22-13-4-11-20-12-14-22;/h1-3,5-10,20H,4,11-14H2,(H,21,23);1H.
What are the key properties of N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride?
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 119417229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).