N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide

C23H34N4O3 — CID 43020067

IUPACN-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)CC1
InChIInChI=1S/C23H34N4O3/c1-3-4-9-24-21(28)17-25-10-12-26(13-11-25)23(30)20-14-22(29)27(16-20)15-19-7-5-18(2)6-8-19/h5-8,20H,3-4,9-17H2,1-2H3,(H,24,28)
InChIKeyVCGVVWJAFHXZFS-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.40
Rot. Bonds8

About N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide (PubChem CID 43020067) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
PubChem CID43020067
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC NameN-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)CC1
InChIInChI=1S/C23H34N4O3/c1-3-4-9-24-21(28)17-25-10-12-26(13-11-25)23(30)20-14-22(29)27(16-20)15-19-7-5-18(2)6-8-19/h5-8,20H,3-4,9-17H2,1-2H3,(H,24,28)
InChIKeyVCGVVWJAFHXZFS-UHFFFAOYSA-N
XLogP1.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-[(3S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 97274799
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119645946
2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3872641
(4R)-1-(furan-2-ylmethyl)-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017405
(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 97352310
(4R)-1-[(3-methoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017912
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120658754
4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 55879779
N-(4-methylphenyl)-2-[4-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 40987622
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide (CID 43020067) is N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)CC1.
What is the InChIKey of N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is VCGVVWJAFHXZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-4-9-24-21(28)17-25-10-12-26(13-11-25)23(30)20-14-22(29)27(16-20)15-19-7-5-18(2)6-8-19/h5-8,20H,3-4,9-17H2,1-2H3,(H,24,28).
What are the key properties of N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 414.55 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 43020067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).