(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane

C30H41NO4 — CID 176716569

IUPAC(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
SMILESCCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCCC3C=O)cc2CCC2CC2)c1C.COC
InChIInChI=1S/C28H35NO3.C2H6O/c1-3-32-27-10-6-9-24(19(27)2)25-16-15-23(17-21(25)14-13-20-11-12-20)29-28(31)26-8-5-4-7-22(26)18-30;1-3-2/h6,9-10,15-18,20,22,26H,3-5,7-8,11-14H2,1-2H3,(H,29,31);1-2H3/t22?,26-;/m0./s1
InChIKeyOGPNAINUZFRQRY-IKYJWWDVSA-N
MW479.66 g/mol
LogP6.61
Rot. Bonds9

About (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane

(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane (PubChem CID 176716569) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane.

Molecular Properties

Compound Name(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
PubChem CID176716569
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
SMILESCCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCCC3C=O)cc2CCC2CC2)c1C.COC
InChIInChI=1S/C28H35NO3.C2H6O/c1-3-32-27-10-6-9-24(19(27)2)25-16-15-23(17-21(25)14-13-20-11-12-20)29-28(31)26-8-5-4-7-22(26)18-30;1-3-2/h6,9-10,15-18,20,22,26H,3-5,7-8,11-14H2,1-2H3,(H,29,31);1-2H3/t22?,26-;/m0./s1
InChIKeyOGPNAINUZFRQRY-IKYJWWDVSA-N
XLogP6.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176716568
CID 176716568
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
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
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
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
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
2-amino-N-(3-chloro-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 64823768
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane?
The IUPAC name of (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane (CID 176716569) is (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane.
What is the SMILES notation for (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane?
The canonical SMILES for (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane is CCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCCC3C=O)cc2CCC2CC2)c1C.COC.
What is the InChIKey of (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane?
The InChIKey is OGPNAINUZFRQRY-IKYJWWDVSA-N. The full InChI is InChI=1S/C28H35NO3.C2H6O/c1-3-32-27-10-6-9-24(19(27)2)25-16-15-23(17-21(25)14-13-20-11-12-20)29-28(31)26-8-5-4-7-22(26)18-30;1-3-2/h6,9-10,15-18,20,22,26H,3-5,7-8,11-14H2,1-2H3,(H,29,31);1-2H3/t22?,26-;/m0./s1.
What are the key properties of (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane?
(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane has a molecular weight of 479.66 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane is sourced from PubChem (CID 176716569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).