N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide

C22H35NO2 — CID 10914954

IUPACN-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NCC2CCCC(C)(C)C2)cc1
InChIInChI=1S/C22H35NO2/c1-4-5-6-7-15-25-20-12-10-19(11-13-20)21(24)23-17-18-9-8-14-22(2,3)16-18/h10-13,18H,4-9,14-17H2,1-3H3,(H,23,24)
InChIKeyCHQQIHRGHALTIR-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.59
Rot. Bonds9

About N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide

N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide (PubChem CID 10914954) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide
PubChem CID10914954
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC NameN-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NCC2CCCC(C)(C)C2)cc1
InChIInChI=1S/C22H35NO2/c1-4-5-6-7-15-25-20-12-10-19(11-13-20)21(24)23-17-18-9-8-14-22(2,3)16-18/h10-13,18H,4-9,14-17H2,1-3H3,(H,23,24)
InChIKeyCHQQIHRGHALTIR-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide?
The IUPAC name of N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide (CID 10914954) is N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NCC2CCCC(C)(C)C2)cc1.
What is the InChIKey of N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide?
The InChIKey is CHQQIHRGHALTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-4-5-6-7-15-25-20-12-10-19(11-13-20)21(24)23-17-18-9-8-14-22(2,3)16-18/h10-13,18H,4-9,14-17H2,1-3H3,(H,23,24).
What are the key properties of N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide?
N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide has a molecular weight of 345.53 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethylcyclohexyl)methyl]-4-hexoxybenzamide is sourced from PubChem (CID 10914954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).