N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide

C29H39NO3 — CID 176716670

IUPACN-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
SMILESCCOc1cccc(-c2ccc(NC(=O)C3CCCCC3)cc2COC2CCC(C)C2)c1C
InChIInChI=1S/C29H39NO3/c1-4-32-28-12-8-11-26(21(28)3)27-16-14-24(30-29(31)22-9-6-5-7-10-22)18-23(27)19-33-25-15-13-20(2)17-25/h8,11-12,14,16,18,20,22,25H,4-7,9-10,13,15,17,19H2,1-3H3,(H,30,31)
InChIKeyVUZIDVARGVZTOS-UHFFFAOYSA-N
MW449.64 g/mol
LogP7.28
Rot. Bonds8

About N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide

N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide (PubChem CID 176716670) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
PubChem CID176716670
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC NameN-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
SMILESCCOc1cccc(-c2ccc(NC(=O)C3CCCCC3)cc2COC2CCC(C)C2)c1C
InChIInChI=1S/C29H39NO3/c1-4-32-28-12-8-11-26(21(28)3)27-16-14-24(30-29(31)22-9-6-5-7-10-22)18-23(27)19-33-25-15-13-20(2)17-25/h8,11-12,14,16,18,20,22,25H,4-7,9-10,13,15,17,19H2,1-3H3,(H,30,31)
InChIKeyVUZIDVARGVZTOS-UHFFFAOYSA-N
XLogP7.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716608
N-[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716581
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
CID 176716568
CID 176716568
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
CID 176716569
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
N-[4-(2-ethoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987589
1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
CID 169292049

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide (CID 176716670) is N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide is CCOc1cccc(-c2ccc(NC(=O)C3CCCCC3)cc2COC2CCC(C)C2)c1C.
What is the InChIKey of N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide?
The InChIKey is VUZIDVARGVZTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-4-32-28-12-8-11-26(21(28)3)27-16-14-24(30-29(31)22-9-6-5-7-10-22)18-23(27)19-33-25-15-13-20(2)17-25/h8,11-12,14,16,18,20,22,25H,4-7,9-10,13,15,17,19H2,1-3H3,(H,30,31).
What are the key properties of N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide?
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide has a molecular weight of 449.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 176716670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).