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

C17H27ClN2O4 — CID 155938702

IUPAC(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCOCCOc1ccc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-22-8-9-23-14-5-2-12(3-6-14)11-19-17(21)13-4-7-16(20)15(18)10-13;/h2-3,5-6,13,15-16,20H,4,7-11,18H2,1H3,(H,19,21);1H/t13-,15+,16+;/m0./s1
InChIKeyIHYIHAGWJRYHIR-QALYCTJVSA-N
MW358.87 g/mol
LogP1.24
Rot. Bonds7

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

(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155938702) has the molecular formula C17H27ClN2O4 and a molecular weight of 358.87 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155938702
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC Name(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCOCCOc1ccc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-22-8-9-23-14-5-2-12(3-6-14)11-19-17(21)13-4-7-16(20)15(18)10-13;/h2-3,5-6,13,15-16,20H,4,7-11,18H2,1H3,(H,19,21);1H/t13-,15+,16+;/m0./s1
InChIKeyIHYIHAGWJRYHIR-QALYCTJVSA-N
XLogP1.24
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119773406
methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
CID 119787943
3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119877262
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723309
4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690624
3-amino-N-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119805976
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 155492230
N-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119289297
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
N-[[4-(2-methoxyethoxy)phenyl]methyl]piperidine-2-carboxamide
CID 119289286
3-amino-N-[4-(2-methoxyethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723414

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 155938702) is (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is COCCOc1ccc(CNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)cc1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is IHYIHAGWJRYHIR-QALYCTJVSA-N. The full InChI is InChI=1S/C17H26N2O4.ClH/c1-22-8-9-23-14-5-2-12(3-6-14)11-19-17(21)13-4-7-16(20)15(18)10-13;/h2-3,5-6,13,15-16,20H,4,7-11,18H2,1H3,(H,19,21);1H/t13-,15+,16+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155938702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).