(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride

C20H33ClN2O3 — CID 163333943

IUPAC(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N(C)Cc2ccccc2OCC(C)C)C[C@H]1N.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-14(2)13-25-18-8-6-5-7-16(18)12-22(3)20(23)15-9-10-19(24-4)17(21)11-15;/h5-8,14-15,17,19H,9-13,21H2,1-4H3;1H/t15-,17+,19+;/m0./s1
InChIKeyZPXNCHXUKWNEFK-JJVPLXBWSA-N
MW384.95 g/mol
LogP3.24
Rot. Bonds7

About (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 163333943) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID163333943
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)N(C)Cc2ccccc2OCC(C)C)C[C@H]1N.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-14(2)13-25-18-8-6-5-7-16(18)12-22(3)20(23)15-9-10-19(24-4)17(21)11-15;/h5-8,14-15,17,19H,9-13,21H2,1-4H3;1H/t15-,17+,19+;/m0./s1
InChIKeyZPXNCHXUKWNEFK-JJVPLXBWSA-N
XLogP3.24
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 50961416
(1S,3S,4S)-3-amino-4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 155940113
3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119738433
4-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79511106
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135096654
(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 163334370
N-[(2-methoxyphenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 106739545
(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155919154
(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 155940267
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 124685973
(1S,2S,3R,4S)-3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 124865231
3-amino-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119739863

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 163333943) is (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)N(C)Cc2ccccc2OCC(C)C)C[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is ZPXNCHXUKWNEFK-JJVPLXBWSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-14(2)13-25-18-8-6-5-7-16(18)12-22(3)20(23)15-9-10-19(24-4)17(21)11-15;/h5-8,14-15,17,19H,9-13,21H2,1-4H3;1H/t15-,17+,19+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163333943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).