(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

C30H36N4O2 — CID 30955884

IUPAC(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2/c1-22-11-10-12-23(2)28(22)31-27(35)21-33-17-19-34(20-18-33)24(3)30(36)32-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,24,29H,17-21H2,1-3H3,(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyIUTAQJWFVPYFBF-DEOSSOPVSA-N
MW484.64 g/mol
LogP4.15
Rot. Bonds8

About (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30955884) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30955884
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2/c1-22-11-10-12-23(2)28(22)31-27(35)21-33-17-19-34(20-18-33)24(3)30(36)32-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,24,29H,17-21H2,1-3H3,(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyIUTAQJWFVPYFBF-DEOSSOPVSA-N
XLogP4.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95099547
(2R)-N-cyclohexyl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51627460
(2R)-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30723875
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30735580
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78807578
(2S)-N-benzhydryl-2-(4-methylpiperazin-1-yl)propanamide
CID 1439178
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 30102769
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-1-yl]acetamide
CID 8744383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 30955884) is (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is Cc1cccc(C)c1NC(=O)CN1CCN([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is IUTAQJWFVPYFBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-22-11-10-12-23(2)28(22)31-27(35)21-33-17-19-34(20-18-33)24(3)30(36)32-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,24,29H,17-21H2,1-3H3,(H,31,35)(H,32,36)/t24-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 484.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30955884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).