3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide

C26H42N2O3 — CID 91260920

IUPAC3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc([C@@]2(C)CCN(CCCC3(O)CCCCC3)C[C@@H]2C)c1
InChIInChI=1S/C26H42N2O3/c1-21-20-28(16-8-13-26(30)11-5-4-6-12-26)17-14-25(21,2)23-10-7-9-22(19-23)24(29)27-15-18-31-3/h7,9-10,19,21,30H,4-6,8,11-18,20H2,1-3H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyBFKNLWMEHHBENY-OFVILXPXSA-N
MW430.63 g/mol
LogP4.14
Rot. Bonds9

About 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide

3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 91260920) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide
PubChem CID91260920
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc([C@@]2(C)CCN(CCCC3(O)CCCCC3)C[C@@H]2C)c1
InChIInChI=1S/C26H42N2O3/c1-21-20-28(16-8-13-26(30)11-5-4-6-12-26)17-14-25(21,2)23-10-7-9-22(19-23)24(29)27-15-18-31-3/h7,9-10,19,21,30H,4-6,8,11-18,20H2,1-3H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyBFKNLWMEHHBENY-OFVILXPXSA-N
XLogP4.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
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 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide (CID 91260920) is 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc([C@@]2(C)CCN(CCCC3(O)CCCCC3)C[C@@H]2C)c1.
What is the InChIKey of 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide?
The InChIKey is BFKNLWMEHHBENY-OFVILXPXSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-21-20-28(16-8-13-26(30)11-5-4-6-12-26)17-14-25(21,2)23-10-7-9-22(19-23)24(29)27-15-18-31-3/h7,9-10,19,21,30H,4-6,8,11-18,20H2,1-3H3,(H,27,29)/t21-,25-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide?
3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 430.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 91260920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).