2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide

C28H39N3O2 — CID 143048874

IUPAC2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide
SMILESC=C(C(COCc1ccccc1)NC(=O)CN(C)C)N1CCC(C)(c2ccccc2C)CC1
InChIInChI=1S/C28H39N3O2/c1-22-11-9-10-14-25(22)28(3)15-17-31(18-16-28)23(2)26(29-27(32)19-30(4)5)21-33-20-24-12-7-6-8-13-24/h6-14,26H,2,15-21H2,1,3-5H3,(H,29,32)
InChIKeyHVFUBPUIHIEZAF-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.13
Rot. Bonds10

About 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide

2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide (PubChem CID 143048874) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide
PubChem CID143048874
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide
SMILESC=C(C(COCc1ccccc1)NC(=O)CN(C)C)N1CCC(C)(c2ccccc2C)CC1
InChIInChI=1S/C28H39N3O2/c1-22-11-9-10-14-25(22)28(3)15-17-31(18-16-28)23(2)26(29-27(32)19-30(4)5)21-33-20-24-12-7-6-8-13-24/h6-14,26H,2,15-21H2,1,3-5H3,(H,29,32)
InChIKeyHVFUBPUIHIEZAF-UHFFFAOYSA-N
XLogP4.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-oxo-3-phenylmethoxy-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-2-yl]-2-piperidin-1-ylacetamide
CID 143048854
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
[(2R)-3-[(4-chlorophenyl)methoxy]-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]carbamic acid
CID 22867303
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 143194856
1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]cyclopropane-1-carboxamide
CID 75229165
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
CID 143048893
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide (CID 143048874) is 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide is C=C(C(COCc1ccccc1)NC(=O)CN(C)C)N1CCC(C)(c2ccccc2C)CC1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide?
The InChIKey is HVFUBPUIHIEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-22-11-9-10-14-25(22)28(3)15-17-31(18-16-28)23(2)26(29-27(32)19-30(4)5)21-33-20-24-12-7-6-8-13-24/h6-14,26H,2,15-21H2,1,3-5H3,(H,29,32).
What are the key properties of 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide?
2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide has a molecular weight of 449.64 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[4-methyl-4-(2-methylphenyl)piperidin-1-yl]-1-phenylmethoxybut-3-en-2-yl]acetamide is sourced from PubChem (CID 143048874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).