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

C21H32ClNO4 — CID 100707641

IUPACtrans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOC(C)(C)CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C21H32ClNO4/c1-15-7-6-10-21(14-15,26-5)19(24)23-16-8-9-18(17(22)13-16)27-12-11-20(2,3)25-4/h8-9,13,15H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,21+/m1/s1
InChIKeySZGAUTHSPNSUAS-VFNWGFHPSA-N
MW397.94 g/mol
LogP5.07
Rot. Bonds8

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

trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707641) has the molecular formula C21H32ClNO4 and a molecular weight of 397.94 g/mol. Its IUPAC name is trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707641
Molecular FormulaC21H32ClNO4
Molecular Weight397.94 g/mol
Exact Mass397.20
IUPAC Nametrans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCOC(C)(C)CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C21H32ClNO4/c1-15-7-6-10-21(14-15,26-5)19(24)23-16-8-9-18(17(22)13-16)27-12-11-20(2,3)25-4/h8-9,13,15H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,21+/m1/s1
InChIKeySZGAUTHSPNSUAS-VFNWGFHPSA-N
XLogP5.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733839
trans-(1R,3S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707699
trans-(1S,3R)-N-(3-chloro-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707553
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methylcyclopentane-1-carboxamide
CID 100692486
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
N-(3-chloro-4-methoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133246423
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
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707641) is trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is COC(C)(C)CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1Cl.
What is the InChIKey of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is SZGAUTHSPNSUAS-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H32ClNO4/c1-15-7-6-10-21(14-15,26-5)19(24)23-16-8-9-18(17(22)13-16)27-12-11-20(2,3)25-4/h8-9,13,15H,6-7,10-12,14H2,1-5H3,(H,23,24)/t15-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 397.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).