2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide

C27H39N3O3 — CID 67690617

IUPAC2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide
SMILESCC1CN(CC(Cc2ccccc2)C(O)NCC(=O)N(C)C)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C27H39N3O3/c1-20-18-30(14-13-27(20,2)23-11-8-12-24(31)16-23)19-22(15-21-9-6-5-7-10-21)26(33)28-17-25(32)29(3)4/h5-12,16,20,22,26,28,31,33H,13-15,17-19H2,1-4H3
InChIKeyMUQSUPZGKQSYDQ-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.85
Rot. Bonds9

About 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide

2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide (PubChem CID 67690617) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide
PubChem CID67690617
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide
SMILESCC1CN(CC(Cc2ccccc2)C(O)NCC(=O)N(C)C)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C27H39N3O3/c1-20-18-30(14-13-27(20,2)23-11-8-12-24(31)16-23)19-22(15-21-9-6-5-7-10-21)26(33)28-17-25(32)29(3)4/h5-12,16,20,22,26,28,31,33H,13-15,17-19H2,1-4H3
InChIKeyMUQSUPZGKQSYDQ-UHFFFAOYSA-N
XLogP2.85
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide (CID 67690617) is 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide is CC1CN(CC(Cc2ccccc2)C(O)NCC(=O)N(C)C)CCC1(C)c1cccc(O)c1.
What is the InChIKey of 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide?
The InChIKey is MUQSUPZGKQSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-20-18-30(14-13-27(20,2)23-11-8-12-24(31)16-23)19-22(15-21-9-6-5-7-10-21)26(33)28-17-25(32)29(3)4/h5-12,16,20,22,26,28,31,33H,13-15,17-19H2,1-4H3.
What are the key properties of 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide?
2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide has a molecular weight of 453.63 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 67690617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).