3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide

C20H26N4O2 — CID 122565144

IUPAC3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide
SMILESO=C1CN(C(=O)NCCCn2cccc2)CCN1CCc1ccccc1
InChIInChI=1S/C20H26N4O2/c25-19-17-24(20(26)21-10-6-13-22-11-4-5-12-22)16-15-23(19)14-9-18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-17H2,(H,21,26)
InChIKeyQJTVSZSLKCOTOO-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.97
Rot. Bonds7

About 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide

3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide (PubChem CID 122565144) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide
PubChem CID122565144
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide
SMILESO=C1CN(C(=O)NCCCn2cccc2)CCN1CCc1ccccc1
InChIInChI=1S/C20H26N4O2/c25-19-17-24(20(26)21-10-6-13-22-11-4-5-12-22)16-15-23(19)14-9-18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-17H2,(H,21,26)
InChIKeyQJTVSZSLKCOTOO-UHFFFAOYSA-N
XLogP1.97
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sgc707
CID 90642938
1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
1,1'-Hexamethylenebis(3-(3-pyridylmethyl)urea)
CID 3099034
N-[(6-carbamimidoylpyridin-3-yl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 11762589
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
N,N-Diethyl-2-[2-oxo-5-pyridin-2-yl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetamide
CID 10323637
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
3-(dimethylamino)-5-ethyl-6-methyl-4-(3-pyridylmethyl)-1H-pyridin-2-one
CID 486868
Cambridge id 7111576
CID 2174265
2-(3-pyridinyl)-N-[2-(trifluoromethyl)phenyl]-1-pyrrolidinecarboxamide
CID 2738281
N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 3117747

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide?
The IUPAC name of 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide (CID 122565144) is 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide is O=C1CN(C(=O)NCCCn2cccc2)CCN1CCc1ccccc1.
What is the InChIKey of 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide?
The InChIKey is QJTVSZSLKCOTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-19-17-24(20(26)21-10-6-13-22-11-4-5-12-22)16-15-23(19)14-9-18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-17H2,(H,21,26).
What are the key properties of 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide?
3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 122565144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).