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

C14H25ClN4O2 — CID 155940977

IUPAC(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2cnn(C)c2)C[C@H]1N.Cl
InChIInChI=1S/C14H24N4O2.ClH/c1-18-9-10(8-17-18)5-6-16-14(19)11-3-4-13(20-2)12(15)7-11;/h8-9,11-13H,3-7,15H2,1-2H3,(H,16,19);1H/t11-,12+,13+;/m0./s1
InChIKeyVADAEMXBPQXIST-LUHWTZLKSA-N
MW316.83 g/mol
LogP0.64
Rot. Bonds5

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

(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155940977) has the molecular formula C14H25ClN4O2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155940977
Molecular FormulaC14H25ClN4O2
Molecular Weight316.83 g/mol
Exact Mass316.17
IUPAC Name(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2cnn(C)c2)C[C@H]1N.Cl
InChIInChI=1S/C14H24N4O2.ClH/c1-18-9-10(8-17-18)5-6-16-14(19)11-3-4-13(20-2)12(15)7-11;/h8-9,11-13H,3-7,15H2,1-2H3,(H,16,19);1H/t11-,12+,13+;/m0./s1
InChIKeyVADAEMXBPQXIST-LUHWTZLKSA-N
XLogP0.64
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R,4R)-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxamide
CID 163313889
9-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986416
N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
CID 80682539
(1S,3R,4R)-3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155498362
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155939238
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
CID 155937953
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128
(1S,3R,4R)-3-amino-4-hydroxy-N-[2-(1H-pyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155939292
(1S,3R,4R)-3-amino-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940425
N-[4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]cyclohexyl]oxolane-2-carboxamide
CID 169418153
(1S,3R,4R)-3-amino-N-[(3-hydroxyphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155500098

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 155940977) is (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)NCCc2cnn(C)c2)C[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is VADAEMXBPQXIST-LUHWTZLKSA-N. The full InChI is InChI=1S/C14H24N4O2.ClH/c1-18-9-10(8-17-18)5-6-16-14(19)11-3-4-13(20-2)12(15)7-11;/h8-9,11-13H,3-7,15H2,1-2H3,(H,16,19);1H/t11-,12+,13+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155940977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).