2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide

C33H41N3O3 — CID 11168505

IUPAC2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
SMILESCC1CN(CCC(Cc2ccccc2)C(=O)NCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C33H41N3O3/c1-25-24-36(19-17-33(25,2)29-14-9-15-30(37)21-29)18-16-28(20-26-10-5-3-6-11-26)32(39)35-23-31(38)34-22-27-12-7-4-8-13-27/h3-15,21,25,28,37H,16-20,22-24H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyJFPCMMFPQUUFGW-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.67
Rot. Bonds11

About 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide

2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide (PubChem CID 11168505) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide.

Molecular Properties

Compound Name2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
PubChem CID11168505
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
SMILESCC1CN(CCC(Cc2ccccc2)C(=O)NCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C33H41N3O3/c1-25-24-36(19-17-33(25,2)29-14-9-15-30(37)21-29)18-16-28(20-26-10-5-3-6-11-26)32(39)35-23-31(38)34-22-27-12-7-4-8-13-27/h3-15,21,25,28,37H,16-20,22-24H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyJFPCMMFPQUUFGW-UHFFFAOYSA-N
XLogP4.67
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
2-cyclohexyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 10181960
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10205240
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
4-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]-N-ethylbutanamide
CID 10140633
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide?
The IUPAC name of 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide (CID 11168505) is 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide.
What is the SMILES notation for 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide?
The canonical SMILES for 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide is CC1CN(CCC(Cc2ccccc2)C(=O)NCC(=O)NCc2ccccc2)CCC1(C)c1cccc(O)c1.
What is the InChIKey of 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide?
The InChIKey is JFPCMMFPQUUFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-25-24-36(19-17-33(25,2)29-14-9-15-30(37)21-29)18-16-28(20-26-10-5-3-6-11-26)32(39)35-23-31(38)34-22-27-12-7-4-8-13-27/h3-15,21,25,28,37H,16-20,22-24H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide?
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide has a molecular weight of 527.71 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide is sourced from PubChem (CID 11168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).