(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride

C18H29ClN2O3 — CID 155940397

IUPAC(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)c(C)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-12-4-7-17(13(2)10-12)23-9-8-20(3)18(22)14-5-6-16(21)15(19)11-14;/h4,7,10,14-16,21H,5-6,8-9,11,19H2,1-3H3;1H/t14-,15+,16+;/m0./s1
InChIKeyXHWQKADZIOFCEW-FUQNERGOSA-N
MW356.89 g/mol
LogP2.05
Rot. Bonds5

About (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 155940397) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
PubChem CID155940397
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCc1ccc(OCCN(C)C(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)c(C)c1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-12-4-7-17(13(2)10-12)23-9-8-20(3)18(22)14-5-6-16(21)15(19)11-14;/h4,7,10,14-16,21H,5-6,8-9,11,19H2,1-3H3;1H/t14-,15+,16+;/m0./s1
InChIKeyXHWQKADZIOFCEW-FUQNERGOSA-N
XLogP2.05
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135089469
cis-(1S,3R)-3-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 97123264
(2S,4S)-N,2-dimethyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 120618998
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
CID 97149015
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119695438
(1S,3S,4S)-3-amino-4-hydroxy-N-[3-(2-methoxyphenoxy)propyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 155937908
3-amino-N-[2-(2,4-dimethylphenyl)ethyl]-N-methylcyclobutane-1-carboxamide
CID 115161721
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045582
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690
(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 50976783

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride (CID 155940397) is (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride is Cc1ccc(OCCN(C)C(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)c(C)c1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is XHWQKADZIOFCEW-FUQNERGOSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-12-4-7-17(13(2)10-12)23-9-8-20(3)18(22)14-5-6-16(21)15(19)11-14;/h4,7,10,14-16,21H,5-6,8-9,11,19H2,1-3H3;1H/t14-,15+,16+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).