3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride

C22H27Cl2N3O3 — CID 174600050

IUPAC3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride
SMILESCC1(N(CCC(=O)O)C(=O)c2cccnc2)CCC(N)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C22H26ClN3O3.ClH/c1-21(8-10-22(24,11-9-21)17-5-2-6-18(23)14-17)26(13-7-19(27)28)20(29)16-4-3-12-25-15-16;/h2-6,12,14-15H,7-11,13,24H2,1H3,(H,27,28);1H
InChIKeyJMSDWTTYMRDCSA-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.26
Rot. Bonds6

About 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride

3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride (PubChem CID 174600050) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride
PubChem CID174600050
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC Name3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride
SMILESCC1(N(CCC(=O)O)C(=O)c2cccnc2)CCC(N)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C22H26ClN3O3.ClH/c1-21(8-10-22(24,11-9-21)17-5-2-6-18(23)14-17)26(13-7-19(27)28)20(29)16-4-3-12-25-15-16;/h2-6,12,14-15H,7-11,13,24H2,1H3,(H,27,28);1H
InChIKeyJMSDWTTYMRDCSA-UHFFFAOYSA-N
XLogP4.26
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(1H-imidazol-5-ylmethyl)pyridine-3-carboxamide
CID 71184625
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide
CID 143705788
2-[2-carboxyethyl(pyridine-3-carbonyl)amino]propanoic acid
CID 82325403
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
3-[(2-methylcyclohexyl)-(pyridine-3-carbonyl)amino]propanoic acid
CID 82325431
3-[2-acetamidoethyl(pyridine-3-carbonyl)amino]propanoic acid
CID 82325412
3-[4-[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-2,5-dioxopiperazin-1-yl]benzoic acid
CID 174584943
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 113090713
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 134133885
1-(3-chlorophenyl)-4-methyl-4-N-(2-phenylethyl)cyclohexane-1,4-diamine
CID 174600194
butanedioic acid;pyridine-3-carboxamide
CID 159465776

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride (CID 174600050) is 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride is CC1(N(CCC(=O)O)C(=O)c2cccnc2)CCC(N)(c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
The InChIKey is JMSDWTTYMRDCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3.ClH/c1-21(8-10-22(24,11-9-21)17-5-2-6-18(23)14-17)26(13-7-19(27)28)20(29)16-4-3-12-25-15-16;/h2-6,12,14-15H,7-11,13,24H2,1H3,(H,27,28);1H.
What are the key properties of 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride?
3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride has a molecular weight of 452.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-4-(3-chlorophenyl)-1-methylcyclohexyl]-(pyridine-3-carbonyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 174600050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).