2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide

C28H45N3O3 — CID 19791628

IUPAC2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide
SMILESCNC(=O)CCCNC(=O)C(CC1CCCCC1)CN1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H45N3O3/c1-21-19-31(16-14-28(21,2)24-11-7-12-25(32)18-24)20-23(17-22-9-5-4-6-10-22)27(34)30-15-8-13-26(33)29-3/h7,11-12,18,21-23,32H,4-6,8-10,13-17,19-20H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyLBNNFGNPGYDXTQ-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.22
Rot. Bonds10

About 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide

2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide (PubChem CID 19791628) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide
PubChem CID19791628
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide
SMILESCNC(=O)CCCNC(=O)C(CC1CCCCC1)CN1CCC(C)(c2cccc(O)c2)C(C)C1
InChIInChI=1S/C28H45N3O3/c1-21-19-31(16-14-28(21,2)24-11-7-12-25(32)18-24)20-23(17-22-9-5-4-6-10-22)27(34)30-15-8-13-26(33)29-3/h7,11-12,18,21-23,32H,4-6,8-10,13-17,19-20H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyLBNNFGNPGYDXTQ-UHFFFAOYSA-N
XLogP4.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide?
The IUPAC name of 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide (CID 19791628) is 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide is CNC(=O)CCCNC(=O)C(CC1CCCCC1)CN1CCC(C)(c2cccc(O)c2)C(C)C1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide?
The InChIKey is LBNNFGNPGYDXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-21-19-31(16-14-28(21,2)24-11-7-12-25(32)18-24)20-23(17-22-9-5-4-6-10-22)27(34)30-15-8-13-26(33)29-3/h7,11-12,18,21-23,32H,4-6,8-10,13-17,19-20H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide?
2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide has a molecular weight of 471.69 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[4-(methylamino)-4-oxobutyl]propanamide is sourced from PubChem (CID 19791628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).