4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide

C24H28N6O4 — CID 55817230

IUPAC4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C24H28N6O4/c31-21(28-11-4-5-12-28)22(32)29-13-15-30(16-14-29)24(34)27-20-10-6-9-19(17-20)26-23(33)25-18-7-2-1-3-8-18/h1-3,6-10,17H,4-5,11-16H2,(H,27,34)(H2,25,26,33)
InChIKeyYGLXEJIUCYQAEP-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.63
Rot. Bonds3

About 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide

4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 55817230) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
PubChem CID55817230
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C24H28N6O4/c31-21(28-11-4-5-12-28)22(32)29-13-15-30(16-14-29)24(34)27-20-10-6-9-19(17-20)26-23(33)25-18-7-2-1-3-8-18/h1-3,6-10,17H,4-5,11-16H2,(H,27,34)(H2,25,26,33)
InChIKeyYGLXEJIUCYQAEP-UHFFFAOYSA-N
XLogP2.63
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
CID 55819910
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50845776
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 154837217
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide (CID 55817230) is 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1)Nc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is YGLXEJIUCYQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c31-21(28-11-4-5-12-28)22(32)29-13-15-30(16-14-29)24(34)27-20-10-6-9-19(17-20)26-23(33)25-18-7-2-1-3-8-18/h1-3,6-10,17H,4-5,11-16H2,(H,27,34)(H2,25,26,33).
What are the key properties of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 55817230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).