(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride

C19H31ClN2O3 — CID 155937953

IUPAC(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(CCCNC(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)cc1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-3-24-16-9-6-14(7-10-16)5-4-12-21-19(22)15-8-11-18(23-2)17(20)13-15;/h6-7,9-10,15,17-18H,3-5,8,11-13,20H2,1-2H3,(H,21,22);1H/t15-,17+,18+;/m0./s1
InChIKeyCUBMNGPLHOYLFZ-FLCXFYETSA-N
MW370.92 g/mol
LogP2.70
Rot. Bonds8

About (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride (PubChem CID 155937953) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
PubChem CID155937953
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(CCCNC(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)cc1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-3-24-16-9-6-14(7-10-16)5-4-12-21-19(22)15-8-11-18(23-2)17(20)13-15;/h6-7,9-10,15,17-18H,3-5,8,11-13,20H2,1-2H3,(H,21,22);1H/t15-,17+,18+;/m0./s1
InChIKeyCUBMNGPLHOYLFZ-FLCXFYETSA-N
XLogP2.70
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.70
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-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
(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-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786390
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938702
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
CID 135114422
(1S,3R,4R)-3-amino-4-propoxy-N-[2-(3-propoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938128

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride (CID 155937953) is (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride is CCOc1ccc(CCCNC(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)cc1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride?
The InChIKey is CUBMNGPLHOYLFZ-FLCXFYETSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-3-24-16-9-6-14(7-10-16)5-4-12-21-19(22)15-8-11-18(23-2)17(20)13-15;/h6-7,9-10,15,17-18H,3-5,8,11-13,20H2,1-2H3,(H,21,22);1H/t15-,17+,18+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 2.70, 8 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-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155937953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).