1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C21H32N4O2 — CID 113185639

IUPAC1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCN1CC(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)CC1=O
InChIInChI=1S/C21H32N4O2/c1-16(2)8-9-25-15-17(14-20(25)26)21(27)22-18-4-6-19(7-5-18)24-12-10-23(3)11-13-24/h4-7,16-17H,8-15H2,1-3H3,(H,22,27)
InChIKeyPXXGELPSOVNOTC-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.27
Rot. Bonds6

About 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113185639) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113185639
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCN1CC(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)CC1=O
InChIInChI=1S/C21H32N4O2/c1-16(2)8-9-25-15-17(14-20(25)26)21(27)22-18-4-6-19(7-5-18)24-12-10-23(3)11-13-24/h4-7,16-17H,8-15H2,1-3H3,(H,22,27)
InChIKeyPXXGELPSOVNOTC-UHFFFAOYSA-N
XLogP2.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113182232
(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51718003
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191
(3R)-5-oxo-1-(2-phenylethyl)-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922412
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55582549
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
1-butyl-N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153454
N-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597202
5-oxo-1-pentyl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113185719

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 113185639) is 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is CC(C)CCN1CC(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)CC1=O.
What is the InChIKey of 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PXXGELPSOVNOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16(2)8-9-25-15-17(14-20(25)26)21(27)22-18-4-6-19(7-5-18)24-12-10-23(3)11-13-24/h4-7,16-17H,8-15H2,1-3H3,(H,22,27).
What are the key properties of 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113185639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).