4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide

C23H36N4O4 — CID 645981

IUPAC4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-16(2)27(17(3)4)23(30)26-13-11-25(12-14-26)22(29)21(24-18(5)28)15-19-7-9-20(31-6)10-8-19/h7-10,16-17,21H,11-15H2,1-6H3,(H,24,28)
InChIKeyOPRFDXSKBHNXKZ-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.13
Rot. Bonds7

About 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide

4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide (PubChem CID 645981) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide
PubChem CID645981
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-16(2)27(17(3)4)23(30)26-13-11-25(12-14-26)22(29)21(24-18(5)28)15-19-7-9-20(31-6)10-8-19/h7-10,16-17,21H,11-15H2,1-6H3,(H,24,28)
InChIKeyOPRFDXSKBHNXKZ-UHFFFAOYSA-N
XLogP2.13
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
CID 128564
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
N-(2-(1-Cyclohexen-1-yl)ethyl)-4-methoxybenzeneacetamide
CID 703658
1-[(4-Methoxyphenyl)acetyl]-4-methylpiperazine
CID 551032
Nocazine C
CID 56600878
Idaverine
CID 10341921
(9s,12s)-9-(1-Methylethyl)-N-[(8s,11s)-8-[(1s)-1-Methylpropyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]heptadeca-1(15),13,16-Trien-11-Yl]-7,10-Dioxo-2-Oxa-8,11-Diazabicyclo[12.2.2]octadeca-1(16),14,17-Triene-12-Carboxamide
CID 24755475
N-(4-methoxyphenethyl)oleamide
CID 44406075
(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 163183776
N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 729989
H-Tyr(OMe)-Phe(2-Me)-NH2
CID 45379600
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid
CID 10163792

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide (CID 645981) is 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide is COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1.
What is the InChIKey of 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide?
The InChIKey is OPRFDXSKBHNXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-16(2)27(17(3)4)23(30)26-13-11-25(12-14-26)22(29)21(24-18(5)28)15-19-7-9-20(31-6)10-8-19/h7-10,16-17,21H,11-15H2,1-6H3,(H,24,28).
What are the key properties of 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide?
4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-3-(4-methoxyphenyl)propanoyl]-N,N-di(propan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 645981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).