4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid

C32H38N4O3 — CID 172714176

IUPAC4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC=C(CN1CCN(C(=O)O)CC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H38N4O3/c1-25-13-15-29(16-14-25)33-31(37)36(24-26(2)23-34-19-21-35(22-20-34)32(38)39)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,30H,2,17-24H2,1H3,(H,33,37)(H,38,39)
InChIKeyFQIADQBFNNUZRW-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.90
Rot. Bonds10

About 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid

4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid (PubChem CID 172714176) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid
PubChem CID172714176
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC=C(CN1CCN(C(=O)O)CC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C32H38N4O3/c1-25-13-15-29(16-14-25)33-31(37)36(24-26(2)23-34-19-21-35(22-20-34)32(38)39)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,30H,2,17-24H2,1H3,(H,33,37)(H,38,39)
InChIKeyFQIADQBFNNUZRW-UHFFFAOYSA-N
XLogP5.90
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

1-(3,3-diphenylpropyl)-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 69028236
3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10208034
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)urea
CID 16735041
N-(4-methylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30722668
1-(2,2-diphenylethyl)-3-(3-methoxyphenyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10277770
1-(3,3-diphenylpropyl)-1-(2-methylpropyl)-3-(4-phenoxyphenyl)urea
CID 69028216
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
2-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8904009
(2S)-N-(4-methylphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 30735407
1-(3,3-diphenylpropyl)-1-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 69028477
(2R)-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30723875
methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
CID 69028843

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid (CID 172714176) is 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid is C=C(CN1CCN(C(=O)O)CC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid?
The InChIKey is FQIADQBFNNUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-25-13-15-29(16-14-25)33-31(37)36(24-26(2)23-34-19-21-35(22-20-34)32(38)39)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,30H,2,17-24H2,1H3,(H,33,37)(H,38,39).
What are the key properties of 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid?
4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid has a molecular weight of 526.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 172714176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).