[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate

C20H28N2O3 — CID 59101046

IUPAC[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@H]1CCC[C@@](C)(CNC(=O)c2ccccc2C)C1
InChIInChI=1S/C20H28N2O3/c1-4-12-21-19(24)25-16-9-7-11-20(3,13-16)14-22-18(23)17-10-6-5-8-15(17)2/h4-6,8,10,16H,1,7,9,11-14H2,2-3H3,(H,21,24)(H,22,23)/t16-,20+/m0/s1
InChIKeyBVBDNZQNOCRTOQ-OXJNMPFZSA-N
MW344.46 g/mol
LogP3.59
Rot. Bonds6

About [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate

[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate (PubChem CID 59101046) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate
PubChem CID59101046
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@H]1CCC[C@@](C)(CNC(=O)c2ccccc2C)C1
InChIInChI=1S/C20H28N2O3/c1-4-12-21-19(24)25-16-9-7-11-20(3,13-16)14-22-18(23)17-10-6-5-8-15(17)2/h4-6,8,10,16H,1,7,9,11-14H2,2-3H3,(H,21,24)(H,22,23)/t16-,20+/m0/s1
InChIKeyBVBDNZQNOCRTOQ-OXJNMPFZSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 127040017
2'-(Methoxycarbonylaminomethyl)biphenyl-2-carboxylic acid (3-methylbutyl)amide
CID 9841529
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid tert-butyl ester
CID 11732025
N-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]benzamide
CID 76326633
methyl N-[2-[2-(2-phenylethylcarbamoyl)phenyl]ethyl]carbamate
CID 132487936
methyl N-[2-[2-[2-[2-(2-phenylethylcarbamoyl)phenyl]ethylcarbamoyl]phenyl]ethyl]carbamate
CID 132487937
N-{[4-(4-fluorophenyl)oxan-4-yl]methyl}-2-methylbenzamide
CID 27449958
(4-Benzamidocyclohexyl) acetate
CID 155552479
N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 808618
N2-(2-methoxyethyl)-[1,1'-biphenyl]-2,2'-dicarboxamide
CID 18593100
Biphenyl-2-carboxamide, N-(2-octyloxyethyl)-
CID 602182
2-fluoro-N-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methyl]benzamide
CID 58387558

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate?
The IUPAC name of [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate (CID 59101046) is [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate?
The canonical SMILES for [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@H]1CCC[C@@](C)(CNC(=O)c2ccccc2C)C1.
What is the InChIKey of [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate?
The InChIKey is BVBDNZQNOCRTOQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-12-21-19(24)25-16-9-7-11-20(3,13-16)14-22-18(23)17-10-6-5-8-15(17)2/h4-6,8,10,16H,1,7,9,11-14H2,2-3H3,(H,21,24)(H,22,23)/t16-,20+/m0/s1.
What are the key properties of [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate?
[(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate has a molecular weight of 344.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methyl-3-[[(2-methylbenzoyl)amino]methyl]cyclohexyl] N-prop-2-enylcarbamate is sourced from PubChem (CID 59101046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).