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Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

C20H31NO3 — CID 100707161

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C
InChIInChI=1S/C20H31NO3/c1-6-16(4)24-18-10-9-17(12-15(18)3)21-19(22)20(23-5)11-7-8-14(2)13-20/h9-10,12,14,16H,6-8,11,13H2,1-5H3,(H,21,22)/t14-,16+,20+/m1/s1
InChIKeySLENYYWZSNJQRK-IIMJZQEZSA-N
MW333.47 g/mol
LogP4.71
Rot. Bonds6

About Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100707161) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameTrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100707161
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametrans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C
InChIInChI=1S/C20H31NO3/c1-6-16(4)24-18-10-9-17(12-15(18)3)21-19(22)20(23-5)11-7-8-14(2)13-20/h9-10,12,14,16H,6-8,11,13H2,1-5H3,(H,21,22)/t14-,16+,20+/m1/s1
InChIKeySLENYYWZSNJQRK-IIMJZQEZSA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100707161) is trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C.
What is the InChIKey of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is SLENYYWZSNJQRK-IIMJZQEZSA-N. The full InChI is InChI=1S/C20H31NO3/c1-6-16(4)24-18-10-9-17(12-15(18)3)21-19(22)20(23-5)11-7-8-14(2)13-20/h9-10,12,14,16H,6-8,11,13H2,1-5H3,(H,21,22)/t14-,16+,20+/m1/s1.
What are the key properties of Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 333.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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