cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide

C21H30N2O3 — CID 100768083

IUPACcis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@@]2(OCCC)CCC[C@@H](C)C2)c(C#N)c1
InChIInChI=1S/C21H30N2O3/c1-4-11-25-18-8-9-19(17(13-18)15-22)23-20(24)21(26-12-5-2)10-6-7-16(3)14-21/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyBARMDHKYTCGVNF-IIBYNOLFSA-N
MW358.48 g/mol
LogP4.66
Rot. Bonds8

About cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide

cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 100768083) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
PubChem CID100768083
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namecis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@@]2(OCCC)CCC[C@@H](C)C2)c(C#N)c1
InChIInChI=1S/C21H30N2O3/c1-4-11-25-18-8-9-19(17(13-18)15-22)23-20(24)21(26-12-5-2)10-6-7-16(3)14-21/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyBARMDHKYTCGVNF-IIBYNOLFSA-N
XLogP4.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757401
N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768567
trans-(1R,3S)-N-(2-cyano-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757283
N-(2-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767273
N-(2-cyano-4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100767499
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125060739
N-(6-butoxy-2-methyl-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205969
N-(4-butoxynaphthalen-1-yl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205462
N-(6-ethoxy-2-methyl-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205967
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763191

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide (CID 100768083) is cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide is CCCOc1ccc(NC(=O)[C@@]2(OCCC)CCC[C@@H](C)C2)c(C#N)c1.
What is the InChIKey of cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
The InChIKey is BARMDHKYTCGVNF-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-11-25-18-8-9-19(17(13-18)15-22)23-20(24)21(26-12-5-2)10-6-7-16(3)14-21/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,23,24)/t16-,21-/m1/s1.
What are the key properties of cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide?
cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100768083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).