N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide

C27H37NO3 — CID 144749090

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide
SMILESCCc1ccc(C(=O)NCc2ccc(OC)cc2OC)cc1C1(C)CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C27H37NO3/c1-7-20-10-11-21(15-24(20)27(4)14-8-9-18(2)19(27)3)26(29)28-17-22-12-13-23(30-5)16-25(22)31-6/h10-13,15-16,18-19H,7-9,14,17H2,1-6H3,(H,28,29)/t18-,19-,27?/m0/s1
InChIKeyCPUCRDFBCDFNCO-AUEDEIONSA-N
MW423.60 g/mol
LogP5.91
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide

N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide (PubChem CID 144749090) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide
PubChem CID144749090
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide
SMILESCCc1ccc(C(=O)NCc2ccc(OC)cc2OC)cc1C1(C)CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C27H37NO3/c1-7-20-10-11-21(15-24(20)27(4)14-8-9-18(2)19(27)3)26(29)28-17-22-12-13-23(30-5)16-25(22)31-6/h10-13,15-16,18-19H,7-9,14,17H2,1-6H3,(H,28,29)/t18-,19-,27?/m0/s1
InChIKeyCPUCRDFBCDFNCO-AUEDEIONSA-N
XLogP5.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide (CID 144749090) is N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide is CCc1ccc(C(=O)NCc2ccc(OC)cc2OC)cc1C1(C)CCC[C@H](C)[C@@H]1C.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide?
The InChIKey is CPUCRDFBCDFNCO-AUEDEIONSA-N. The full InChI is InChI=1S/C27H37NO3/c1-7-20-10-11-21(15-24(20)27(4)14-8-9-18(2)19(27)3)26(29)28-17-22-12-13-23(30-5)16-25(22)31-6/h10-13,15-16,18-19H,7-9,14,17H2,1-6H3,(H,28,29)/t18-,19-,27?/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide has a molecular weight of 423.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide is sourced from PubChem (CID 144749090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).