(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide

C23H41NO2 — CID 175833151

IUPAC(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOCC(CC(C)C)NC(=O)C1=C(CCCC(C)C)[C@H](C)C(C)(C)C=C1
InChIInChI=1S/C23H41NO2/c1-16(2)10-9-11-20-18(5)23(6,7)13-12-21(20)22(25)24-19(15-26-8)14-17(3)4/h12-13,16-19H,9-11,14-15H2,1-8H3,(H,24,25)/t18-,19?/m0/s1
InChIKeyBLUJZBPWUJFCQL-OYKVQYDMSA-N
MW363.59 g/mol
LogP5.52
Rot. Bonds10

About (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide

(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 175833151) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID175833151
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOCC(CC(C)C)NC(=O)C1=C(CCCC(C)C)[C@H](C)C(C)(C)C=C1
InChIInChI=1S/C23H41NO2/c1-16(2)10-9-11-20-18(5)23(6,7)13-12-21(20)22(25)24-19(15-26-8)14-17(3)4/h12-13,16-19H,9-11,14-15H2,1-8H3,(H,24,25)/t18-,19?/m0/s1
InChIKeyBLUJZBPWUJFCQL-OYKVQYDMSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
CID 123508541
6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123907039
(2E,4E,6E,8E)-N-(2-methoxyethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 126707960
(2E,4E,6E,8E)-N-(2-ethoxyethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 126707961
3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 174356246
(3E)-N-(2-ethoxyethyl)-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747505

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide (CID 175833151) is (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide is COCC(CC(C)C)NC(=O)C1=C(CCCC(C)C)[C@H](C)C(C)(C)C=C1.
What is the InChIKey of (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BLUJZBPWUJFCQL-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H41NO2/c1-16(2)10-9-11-20-18(5)23(6,7)13-12-21(20)22(25)24-19(15-26-8)14-17(3)4/h12-13,16-19H,9-11,14-15H2,1-8H3,(H,24,25)/t18-,19?/m0/s1.
What are the key properties of (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide?
(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 363.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 175833151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).