N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

C22H28ClN3O2 — CID 119418150

IUPACN-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCCNCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-17-8-10-19(11-9-17)22(27)24-20(18-6-3-2-4-7-18)16-21(26)25-14-5-12-23-13-15-25;/h2-4,6-11,20,23H,5,12-16H2,1H3,(H,24,27);1H
InChIKeyNWPQHPPOKLMREJ-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.10
Rot. Bonds5

About N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (PubChem CID 119418150) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
PubChem CID119418150
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)N2CCCNCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-17-8-10-19(11-9-17)22(27)24-20(18-6-3-2-4-7-18)16-21(26)25-14-5-12-23-13-15-25;/h2-4,6-11,20,23H,5,12-16H2,1H3,(H,24,27);1H
InChIKeyNWPQHPPOKLMREJ-UHFFFAOYSA-N
XLogP3.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
CID 119401596
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119638842
2-chloro-N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119400258
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
CID 120809941
N-[3-(4-ethylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 78774048
[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
CID 119415336
N-[3-(4-aminopiperidin-1-yl)-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119374484
N-[3-[3-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 119490077
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
4-methyl-N-[3-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 154849349
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (CID 119418150) is N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(CC(=O)N2CCCNCC2)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The InChIKey is NWPQHPPOKLMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-17-8-10-19(11-9-17)22(27)24-20(18-6-3-2-4-7-18)16-21(26)25-14-5-12-23-13-15-25;/h2-4,6-11,20,23H,5,12-16H2,1H3,(H,24,27);1H.
What are the key properties of N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119418150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).