methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate

C21H28N2O4 — CID 56978038

IUPACmethyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C21H28N2O4/c1-25-17-9-8-15(12-18(17)27-16-6-3-4-7-16)20(14-22)10-5-11-21(23,13-20)19(24)26-2/h8-9,12,16H,3-7,10-11,13,23H2,1-2H3
InChIKeyOSXGRPVWVPMFQV-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.22
Rot. Bonds5

About methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate

methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 56978038) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
PubChem CID56978038
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C21H28N2O4/c1-25-17-9-8-15(12-18(17)27-16-6-3-4-7-16)20(14-22)10-5-11-21(23,13-20)19(24)26-2/h8-9,12,16H,3-7,10-11,13,23H2,1-2H3
InChIKeyOSXGRPVWVPMFQV-UHFFFAOYSA-N
XLogP3.22
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate (CID 56978038) is methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is OSXGRPVWVPMFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-25-17-9-8-15(12-18(17)27-16-6-3-4-7-16)20(14-22)10-5-11-21(23,13-20)19(24)26-2/h8-9,12,16H,3-7,10-11,13,23H2,1-2H3.
What are the key properties of methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate?
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 56978038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).