(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride

C17H27ClN2O3 — CID 155940396

IUPAC(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCOCc2ccccc2)C[C@H]1N.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-21-16-8-7-14(11-15(16)18)17(20)19-9-10-22-12-13-5-3-2-4-6-13;/h2-6,14-16H,7-12,18H2,1H3,(H,19,20);1H/t14-,15+,16+;/m0./s1
InChIKeyQCISXJRHRVIGHF-FUQNERGOSA-N
MW342.87 g/mol
LogP1.88
Rot. Bonds7

About (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155940396) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
PubChem CID155940396
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCOCc2ccccc2)C[C@H]1N.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-21-16-8-7-14(11-15(16)18)17(20)19-9-10-22-12-13-5-3-2-4-6-13;/h2-6,14-16H,7-12,18H2,1H3,(H,19,20);1H/t14-,15+,16+;/m0./s1
InChIKeyQCISXJRHRVIGHF-FUQNERGOSA-N
XLogP1.88
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R)-3-amino-N-[(3-hydroxyphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155500098
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
CID 155937953
(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940977
(1S,3R,4R)-3-amino-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940425
(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938128
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
(1S,3R,4R)-3-amino-4-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 155507572
(1S,3R,4R)-3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]-4-methoxycyclohexane-1-carboxamide
CID 154816431
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride (CID 155940396) is (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)NCCOCc2ccccc2)C[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is QCISXJRHRVIGHF-FUQNERGOSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-21-16-8-7-14(11-15(16)18)17(20)19-9-10-22-12-13-5-3-2-4-6-13;/h2-6,14-16H,7-12,18H2,1H3,(H,19,20);1H/t14-,15+,16+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 1.88, 7 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-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155940396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).