methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate

C22H30N2O4 — CID 18663793

IUPACmethyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C22H30N2O4/c1-24(21(25)27-3)17-7-6-12-22(14-17,15-23)16-10-11-19(26-2)20(13-16)28-18-8-4-5-9-18/h10-11,13,17-18H,4-9,12,14H2,1-3H3/t17-,22+/m1/s1
InChIKeySMTKMFQVLSMRCF-VGSWGCGISA-N
MW386.49 g/mol
LogP4.42
Rot. Bonds5

About methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate

methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate (PubChem CID 18663793) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
PubChem CID18663793
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C22H30N2O4/c1-24(21(25)27-3)17-7-6-12-22(14-17,15-23)16-10-11-19(26-2)20(13-16)28-18-8-4-5-9-18/h10-11,13,17-18H,4-9,12,14H2,1-3H3/t17-,22+/m1/s1
InChIKeySMTKMFQVLSMRCF-VGSWGCGISA-N
XLogP4.42
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate (CID 18663793) is methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate?
The InChIKey is SMTKMFQVLSMRCF-VGSWGCGISA-N. The full InChI is InChI=1S/C22H30N2O4/c1-24(21(25)27-3)17-7-6-12-22(14-17,15-23)16-10-11-19(26-2)20(13-16)28-18-8-4-5-9-18/h10-11,13,17-18H,4-9,12,14H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate?
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate has a molecular weight of 386.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 18663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).