trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

C16H22ClNO3 — CID 100707553

IUPACtrans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-11-5-4-8-16(10-11,21-3)15(19)18-12-6-7-14(20-2)13(17)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19)/t11-,16+/m1/s1
InChIKeyDTJMZQMNMVEQBV-BZNIZROVSA-N
MW311.81 g/mol
LogP3.88
Rot. Bonds4

About trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide

trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707553) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707553
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametrans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-11-5-4-8-16(10-11,21-3)15(19)18-12-6-7-14(20-2)13(17)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19)/t11-,16+/m1/s1
InChIKeyDTJMZQMNMVEQBV-BZNIZROVSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707699
N-(3-chloro-4-methoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133246423
cis-(1S,3S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707659
trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707641
trans-(1R,3S)-N-(3-chloro-4-ethoxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733931
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
cis-(1R,3R)-N-(3-chloro-4-ethoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100716342
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804
cis-(1R,3R)-N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733808
trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 125061366
ethyl 2-ethoxy-5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756976

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707553) is trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is COc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl.
What is the InChIKey of trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is DTJMZQMNMVEQBV-BZNIZROVSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11-5-4-8-16(10-11,21-3)15(19)18-12-6-7-14(20-2)13(17)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19)/t11-,16+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).