1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride

C21H30Cl2N4O2 — CID 69164515

IUPAC1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
SMILESCNC1CCC(Cc2cc(-c3ccnc(N)c3)ccc2OC)(C(N)=O)CC1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-24-17-5-8-21(9-6-17,20(23)26)13-16-11-14(3-4-18(16)27-2)15-7-10-25-19(22)12-15;;/h3-4,7,10-12,17,24H,5-6,8-9,13H2,1-2H3,(H2,22,25)(H2,23,26);2*1H
InChIKeyCMOSOGLCHXMDNL-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.36
Rot. Bonds6

About 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride

1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 69164515) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
PubChem CID69164515
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC Name1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
SMILESCNC1CCC(Cc2cc(-c3ccnc(N)c3)ccc2OC)(C(N)=O)CC1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-24-17-5-8-21(9-6-17,20(23)26)13-16-11-14(3-4-18(16)27-2)15-7-10-25-19(22)12-15;;/h3-4,7,10-12,17,24H,5-6,8-9,13H2,1-2H3,(H2,22,25)(H2,23,26);2*1H
InChIKeyCMOSOGLCHXMDNL-UHFFFAOYSA-N
XLogP3.36
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69164482
1-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166712
1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165476
1-[[2-methoxy-5-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166028
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165235
1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide
CID 69187688
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride
CID 143670236
N-[1-[[5-[4-(dimethylsulfamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
CID 87719383
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
CID 69166885
4-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165178
4-(3,4-diethylphenyl)pyridin-2-amine
CID 102821959
N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165420

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride (CID 69164515) is 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride is CNC1CCC(Cc2cc(-c3ccnc(N)c3)ccc2OC)(C(N)=O)CC1.Cl.Cl.
What is the InChIKey of 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is CMOSOGLCHXMDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c1-24-17-5-8-21(9-6-17,20(23)26)13-16-11-14(3-4-18(16)27-2)15-7-10-25-19(22)12-15;;/h3-4,7,10-12,17,24H,5-6,8-9,13H2,1-2H3,(H2,22,25)(H2,23,26);2*1H.
What are the key properties of 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride?
1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 69164515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).