trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

C18H26ClNO4 — CID 100707699

IUPACtrans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1Cl
InChIInChI=1S/C18H26ClNO4/c1-13-5-4-8-18(12-13,23-3)17(21)20-14-6-7-16(15(19)11-14)24-10-9-22-2/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,21)/t13-,18+/m0/s1
InChIKeyWNSKZVNYQVWWOU-SCLBCKFNSA-N
MW355.86 g/mol
LogP3.90
Rot. Bonds7

About trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707699) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707699
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Nametrans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1Cl
InChIInChI=1S/C18H26ClNO4/c1-13-5-4-8-18(12-13,23-3)17(21)20-14-6-7-16(15(19)11-14)24-10-9-22-2/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,21)/t13-,18+/m0/s1
InChIKeyWNSKZVNYQVWWOU-SCLBCKFNSA-N
XLogP3.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707553
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
trans-(1R,3S)-N-(3-chloro-4-ethoxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733931
cis-(1R,3R)-N-(3-chloro-4-ethoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100716342
cis-(1S,3S)-1-methoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylcyclohexane-1-carboxamide
CID 100775383
N-(3-chloro-4-methoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133246423
trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733839
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
cis-(1S,3S)-N-(4-ethoxy-3-methylphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707022
cis-(1R,3R)-N-[3-chloro-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733808

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707699) is trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is COCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1Cl.
What is the InChIKey of trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is WNSKZVNYQVWWOU-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-13-5-4-8-18(12-13,23-3)17(21)20-14-6-7-16(15(19)11-14)24-10-9-22-2/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,20,21)/t13-,18+/m0/s1.
What are the key properties of trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 355.86 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).