2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide

C35H40N4O3 — CID 59324974

IUPAC2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide
SMILESO=C(Cn1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccccc1)NCCCCO
InChIInChI=1S/C35H40N4O3/c40-23-11-10-19-36-33(41)27-38-20-18-32(34(38)30-16-8-3-9-17-30)35(42)39-22-21-37(25-29-14-6-2-7-15-29)26-31(39)24-28-12-4-1-5-13-28/h1-9,12-18,20,31,40H,10-11,19,21-27H2,(H,36,41)/t31-/m1/s1
InChIKeyFUOPPTXCJDLDSV-WJOKGBTCSA-N
MW564.73 g/mol
LogP4.61
Rot. Bonds12

About 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide

2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide (PubChem CID 59324974) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide
PubChem CID59324974
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC Name2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide
SMILESO=C(Cn1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccccc1)NCCCCO
InChIInChI=1S/C35H40N4O3/c40-23-11-10-19-36-33(41)27-38-20-18-32(34(38)30-16-8-3-9-17-30)35(42)39-22-21-37(25-29-14-6-2-7-15-29)26-31(39)24-28-12-4-1-5-13-28/h1-9,12-18,20,31,40H,10-11,19,21-27H2,(H,36,41)/t31-/m1/s1
InChIKeyFUOPPTXCJDLDSV-WJOKGBTCSA-N
XLogP4.61
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
CID 59325185
2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
(2R)-2-amino-1-[(2S)-2-benzyl-4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 10708715
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 60544904
3-[(2S)-4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
CID 97153532

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide?
The IUPAC name of 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide (CID 59324974) is 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide.
What is the SMILES notation for 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide?
The canonical SMILES for 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide is O=C(Cn1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccccc1)NCCCCO.
What is the InChIKey of 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide?
The InChIKey is FUOPPTXCJDLDSV-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H40N4O3/c40-23-11-10-19-36-33(41)27-38-20-18-32(34(38)30-16-8-3-9-17-30)35(42)39-22-21-37(25-29-14-6-2-7-15-29)26-31(39)24-28-12-4-1-5-13-28/h1-9,12-18,20,31,40H,10-11,19,21-27H2,(H,36,41)/t31-/m1/s1.
What are the key properties of 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide?
2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide has a molecular weight of 564.73 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide is sourced from PubChem (CID 59324974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).