(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride

C20H32ClN3O4 — CID 155972267

IUPAC(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCN(C)C)C[C@H]1NC(=O)COc1ccccc1.Cl
InChIInChI=1S/C20H31N3O4.ClH/c1-23(2)12-11-21-20(25)15-9-10-18(26-3)17(13-15)22-19(24)14-27-16-7-5-4-6-8-16;/h4-8,15,17-18H,9-14H2,1-3H3,(H,21,25)(H,22,24);1H/t15-,17+,18+;/m0./s1
InChIKeyZHKKXHCLSREVQN-FLCXFYETSA-N
MW413.95 g/mol
LogP1.46
Rot. Bonds9

About (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155972267) has the molecular formula C20H32ClN3O4 and a molecular weight of 413.95 g/mol. Its IUPAC name is (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155972267
Molecular FormulaC20H32ClN3O4
Molecular Weight413.95 g/mol
Exact Mass413.21
IUPAC Name(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCN(C)C)C[C@H]1NC(=O)COc1ccccc1.Cl
InChIInChI=1S/C20H31N3O4.ClH/c1-23(2)12-11-21-20(25)15-9-10-18(26-3)17(13-15)22-19(24)14-27-16-7-5-4-6-8-16;/h4-8,15,17-18H,9-14H2,1-3H3,(H,21,25)(H,22,24);1H/t15-,17+,18+;/m0./s1
InChIKeyZHKKXHCLSREVQN-FLCXFYETSA-N
XLogP1.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[(1R,2R,5S)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methoxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 157019160
N-(4-methylpyrrolidin-3-yl)-2-phenoxyacetamide
CID 104826135
4-hydroxy-3-[(2-phenoxyacetyl)amino]piperidine-1-carboxylic acid
CID 123895994
3-amino-N-(3-phenoxypropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119694903
2-(4-aminophenoxy)-N-(2-methoxycyclopentyl)acetamide
CID 62087994
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
CID 155918395
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
N-[2-(aminomethyl)cyclopentyl]-2-phenoxyacetamide;hydrochloride
CID 119601101
(1S,3R,4R)-N-cyclopropyl-4-methoxy-3-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
CID 155501156
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-2-phenoxyacetamide
CID 110442241
methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate
CID 162637072

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride (CID 155972267) is (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)NCCN(C)C)C[C@H]1NC(=O)COc1ccccc1.Cl.
What is the InChIKey of (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is ZHKKXHCLSREVQN-FLCXFYETSA-N. The full InChI is InChI=1S/C20H31N3O4.ClH/c1-23(2)12-11-21-20(25)15-9-10-18(26-3)17(13-15)22-19(24)14-27-16-7-5-4-6-8-16;/h4-8,15,17-18H,9-14H2,1-3H3,(H,21,25)(H,22,24);1H/t15-,17+,18+;/m0./s1.
What are the key properties of (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-[2-(dimethylamino)ethyl]-4-methoxy-3-[(2-phenoxyacetyl)amino]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155972267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).