trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide

C22H29NO3 — CID 100757495

IUPACtrans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c2ccccc12
InChIInChI=1S/C22H29NO3/c1-4-14-26-20-12-11-19(17-9-5-6-10-18(17)20)23-21(24)22(25-3)13-7-8-16(2)15-22/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,23,24)/t16-,22+/m1/s1
InChIKeyBHMJOCLRLBVYRK-ZHRRBRCNSA-N
MW355.48 g/mol
LogP5.16
Rot. Bonds6

About trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide

trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide (PubChem CID 100757495) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
PubChem CID100757495
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nametrans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c2ccccc12
InChIInChI=1S/C22H29NO3/c1-4-14-26-20-12-11-19(17-9-5-6-10-18(17)20)23-21(24)22(25-3)13-7-8-16(2)15-22/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,23,24)/t16-,22+/m1/s1
InChIKeyBHMJOCLRLBVYRK-ZHRRBRCNSA-N
XLogP5.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3R)-1-ethoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
CID 100762900
N-(4-butoxynaphthalen-1-yl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 133205462
1-methoxy-4-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
CID 100757809
cis-(1R,3R)-N-[4-[(2R)-butan-2-yl]oxynaphthalen-1-yl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768346
trans-(1R,3S)-1-ethoxy-3-methyl-N-[4-(2-methylpropoxy)naphthalen-1-yl]cyclohexane-1-carboxamide
CID 100762995
trans-(1S,3R)-1-methoxy-N-(8-methoxyquinolin-5-yl)-3-methylcyclohexane-1-carboxamide
CID 100775557
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
cis-(1R,3R)-N-[4-[(2S)-butan-2-yl]oxynaphthalen-1-yl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762964
ethyl 5-[[(1S,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100757005
trans-(1R,3S)-1-methoxy-3-methyl-N-(8-propan-2-yloxyquinolin-5-yl)cyclohexane-1-carboxamide
CID 100775604
trans-(1S,3R)-1-methoxy-3-methyl-N-(8-propan-2-yloxyquinolin-5-yl)cyclohexane-1-carboxamide
CID 100775596
N-(4-ethoxynaphthalen-1-yl)-1-propoxycyclohexane-1-carboxamide
CID 100767338

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide (CID 100757495) is trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide is CCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c2ccccc12.
What is the InChIKey of trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide?
The InChIKey is BHMJOCLRLBVYRK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-14-26-20-12-11-19(17-9-5-6-10-18(17)20)23-21(24)22(25-3)13-7-8-16(2)15-22/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,23,24)/t16-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide?
trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-methoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100757495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).