(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride

C20H33ClN2O3 — CID 163334370

IUPAC(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCCc1cccc(OCCCN(C)C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)c1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-15-7-5-8-17(13-15)25-12-6-11-22(2)20(23)16-9-10-19(24-3)18(21)14-16;/h5,7-8,13,16,18-19H,4,6,9-12,14,21H2,1-3H3;1H/t16-,18+,19+;/m0./s1
InChIKeyMETULQKPISLDCM-MBHUSPCXSA-N
MW384.95 g/mol
LogP3.04
Rot. Bonds8

About (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 163334370) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride
PubChem CID163334370
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCCc1cccc(OCCCN(C)C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)c1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-15-7-5-8-17(13-15)25-12-6-11-22(2)20(23)16-9-10-19(24-3)18(21)14-16;/h5,7-8,13,16,18-19H,4,6,9-12,14,21H2,1-3H3;1H/t16-,18+,19+;/m0./s1
InChIKeyMETULQKPISLDCM-MBHUSPCXSA-N
XLogP3.04
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
trans-(1R,3R)-3-amino-N-methyl-N-(3-phenoxypropyl)cyclopentane-1-carboxamide
CID 97123271
(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135097680
3-amino-N-methyl-N-(3-phenoxypropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119731934
4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672844
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119753738
2-chloro-N-[3-(3-ethylphenoxy)propyl]-N-methylacetamide
CID 82109404
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938128
3-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylcyclohexane-1-carboxamide
CID 119820809
N,2-dimethyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 106739374
(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 163333943

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride (CID 163334370) is (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride is CCc1cccc(OCCCN(C)C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)c1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is METULQKPISLDCM-MBHUSPCXSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-4-15-7-5-8-17(13-15)25-12-6-11-22(2)20(23)16-9-10-19(24-3)18(21)14-16;/h5,7-8,13,16,18-19H,4,6,9-12,14,21H2,1-3H3;1H/t16-,18+,19+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 3.04, 8 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-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163334370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).