cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

C20H28N2O3 — CID 100762589

IUPACcis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-5-24-20(10-6-7-15(4)12-20)19(23)22-17-8-9-18(25-14(2)3)16(11-17)13-21/h8-9,11,14-15H,5-7,10,12H2,1-4H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyLLEDZQYLXHNICH-YWZLYKJASA-N
MW344.46 g/mol
LogP4.27
Rot. Bonds6

About cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100762589) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100762589
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namecis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-5-24-20(10-6-7-15(4)12-20)19(23)22-17-8-9-18(25-14(2)3)16(11-17)13-21/h8-9,11,14-15H,5-7,10,12H2,1-4H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyLLEDZQYLXHNICH-YWZLYKJASA-N
XLogP4.27
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757213
cis-(1R,3R)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757206
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 125060693
cis-(1R,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733359
N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 99822738
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
1-ethoxy-N-(4-ethoxy-3-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 133246838
cis-(1R,3R)-1-ethoxy-N-(4-ethoxy-3-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 100733208
trans-(1R,3S)-N-(3-chloro-4-ethoxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733931

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100762589) is cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@H](C)C1.
What is the InChIKey of cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is LLEDZQYLXHNICH-YWZLYKJASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-24-20(10-6-7-15(4)12-20)19(23)22-17-8-9-18(25-14(2)3)16(11-17)13-21/h8-9,11,14-15H,5-7,10,12H2,1-4H3,(H,22,23)/t15-,20-/m0/s1.
What are the key properties of cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).