N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride

C34H39ClN4O2 — CID 68663826

IUPACN-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride
SMILESCc1c(C(=O)N2CCNCC2Cc2ccccc2)ccn1-c1ccc(NC(=O)CCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C34H38N4O2.ClH/c1-26-32(34(40)38-23-21-35-25-31(38)24-28-13-6-3-7-14-28)20-22-37(26)30-18-16-29(17-19-30)36-33(39)15-9-8-12-27-10-4-2-5-11-27;/h2-7,10-11,13-14,16-20,22,31,35H,8-9,12,15,21,23-25H2,1H3,(H,36,39);1H
InChIKeyUYTLHVFJQOJWGU-UHFFFAOYSA-N
MW571.17 g/mol
LogP6.22
Rot. Bonds10

About N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride

N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride (PubChem CID 68663826) has the molecular formula C34H39ClN4O2 and a molecular weight of 571.17 g/mol. Its IUPAC name is N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride
PubChem CID68663826
Molecular FormulaC34H39ClN4O2
Molecular Weight571.17 g/mol
Exact Mass570.28
IUPAC NameN-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride
SMILESCc1c(C(=O)N2CCNCC2Cc2ccccc2)ccn1-c1ccc(NC(=O)CCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C34H38N4O2.ClH/c1-26-32(34(40)38-23-21-35-25-31(38)24-28-13-6-3-7-14-28)20-22-37(26)30-18-16-29(17-19-30)36-33(39)15-9-8-12-27-10-4-2-5-11-27;/h2-7,10-11,13-14,16-20,22,31,35H,8-9,12,15,21,23-25H2,1H3,(H,36,39);1H
InChIKeyUYTLHVFJQOJWGU-UHFFFAOYSA-N
XLogP6.22
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.17
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-phenylpyrrol-1-yl]phenyl]-5-phenylpentanamide
CID 59324639
[(2S)-2-benzylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 151542372
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
(2-benzylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 76587190
prop-2-enyl 2-benzylpiperazine-1-carboxylate
CID 82245927
(2S)-N-(6-methyl-3-pyridinyl)-1-(4-phenylbutanoyl)piperazine-2-carboxamide
CID 95725095
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylpyrazol-3-yl)methanone
CID 25265689
(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone
CID 68986060
3-(2-benzylphenyl)-1-(2-benzylpiperazin-1-yl)propan-1-one
CID 68669114
(2-benzylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507830

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride?
The IUPAC name of N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride (CID 68663826) is N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride?
The canonical SMILES for N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride is Cc1c(C(=O)N2CCNCC2Cc2ccccc2)ccn1-c1ccc(NC(=O)CCCCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride?
The InChIKey is UYTLHVFJQOJWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2.ClH/c1-26-32(34(40)38-23-21-35-25-31(38)24-28-13-6-3-7-14-28)20-22-37(26)30-18-16-29(17-19-30)36-33(39)15-9-8-12-27-10-4-2-5-11-27;/h2-7,10-11,13-14,16-20,22,31,35H,8-9,12,15,21,23-25H2,1H3,(H,36,39);1H.
What are the key properties of N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride?
N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride has a molecular weight of 571.17 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-methylpyrrol-1-yl]phenyl]-5-phenylpentanamide;hydrochloride is sourced from PubChem (CID 68663826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).