2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

C25H34N4O2 — CID 8640450

IUPAC2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc([C@@H](NCC(=O)N2CCN(CC(=O)NC(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H34N4O2/c1-19(2)27-23(30)18-28-13-15-29(16-14-28)24(31)17-26-25(21-7-5-4-6-8-21)22-11-9-20(3)10-12-22/h4-12,19,25-26H,13-18H2,1-3H3,(H,27,30)/t25-/m0/s1
InChIKeyFHDQMNABJUCFNW-VWLOTQADSA-N
MW422.57 g/mol
LogP2.34
Rot. Bonds8

About 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 8640450) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID8640450
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc([C@@H](NCC(=O)N2CCN(CC(=O)NC(C)C)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H34N4O2/c1-19(2)27-23(30)18-28-13-15-29(16-14-28)24(31)17-26-25(21-7-5-4-6-8-21)22-11-9-20(3)10-12-22/h4-12,19,25-26H,13-18H2,1-3H3,(H,27,30)/t25-/m0/s1
InChIKeyFHDQMNABJUCFNW-VWLOTQADSA-N
XLogP2.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8863950
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
2-[4-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8598532
2-[4-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636098
2-[4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636105
ethyl 4-[2-(benzhydrylamino)acetyl]piperazine-1-carboxylate
CID 8596025
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
N-(2,6-dimethylphenyl)-2-[4-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetyl]piperazin-1-yl]acetamide
CID 45281305
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78892196
2-[4-(2-naphthalen-2-ylsulfanylacetyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797905
2-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 59104361
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 8640450) is 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1ccc([C@@H](NCC(=O)N2CCN(CC(=O)NC(C)C)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is FHDQMNABJUCFNW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19(2)27-23(30)18-28-13-15-29(16-14-28)24(31)17-26-25(21-7-5-4-6-8-21)22-11-9-20(3)10-12-22/h4-12,19,25-26H,13-18H2,1-3H3,(H,27,30)/t25-/m0/s1.
What are the key properties of 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 422.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 8640450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).