trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide

C24H31NO3 — CID 100714548

IUPACtrans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@]1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCC[C@H](C)C1
InChIInChI=1S/C24H31NO3/c1-3-16-28-24(15-7-8-19(2)17-24)23(26)25-21-11-13-22(14-12-21)27-18-20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-18H2,1-2H3,(H,25,26)/t19-,24+/m0/s1
InChIKeyFUTFGEZMCSZDBJ-YADARESESA-N
MW381.52 g/mol
LogP5.58
Rot. Bonds8

About trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide

trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide (PubChem CID 100714548) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
PubChem CID100714548
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametrans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@]1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCC[C@H](C)C1
InChIInChI=1S/C24H31NO3/c1-3-16-28-24(15-7-8-19(2)17-24)23(26)25-21-11-13-22(14-12-21)27-18-20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-18H2,1-2H3,(H,25,26)/t19-,24+/m0/s1
InChIKeyFUTFGEZMCSZDBJ-YADARESESA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100715354
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
1-ethoxy-N-(4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100731226
cis-(1S,3S)-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-propoxycyclohexane-1-carboxamide
CID 100715258
trans-(1S,3R)-N-(6-butoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778472
1-methoxy-4-methyl-N-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 100707919
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100732389
trans-(1R,3S)-N-(6-ethoxy-3-pyridinyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100778455
N-[4-[2-(diethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246817
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246824
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide (CID 100714548) is trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide is CCCO[C@]1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCC[C@H](C)C1.
What is the InChIKey of trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide?
The InChIKey is FUTFGEZMCSZDBJ-YADARESESA-N. The full InChI is InChI=1S/C24H31NO3/c1-3-16-28-24(15-7-8-19(2)17-24)23(26)25-21-11-13-22(14-12-21)27-18-20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-18H2,1-2H3,(H,25,26)/t19-,24+/m0/s1.
What are the key properties of trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide?
trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100714548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).