methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate

C23H31N3O2 — CID 135171942

IUPACmethyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C23H31N3O2/c1-16(2)15-26(18-8-5-4-6-9-18)21-12-11-17(14-20(21)24)19-10-7-13-25-22(19)23(27)28-3/h7,10-14,16,18H,4-6,8-9,15,24H2,1-3H3
InChIKeyLOVQMGKVMRLDSE-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.91
Rot. Bonds6

About methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate

methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate (PubChem CID 135171942) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate
PubChem CID135171942
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Namemethyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C23H31N3O2/c1-16(2)15-26(18-8-5-4-6-9-18)21-12-11-17(14-20(21)24)19-10-7-13-25-22(19)23(27)28-3/h7,10-14,16,18H,4-6,8-9,15,24H2,1-3H3
InChIKeyLOVQMGKVMRLDSE-UHFFFAOYSA-N
XLogP4.91
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
CID 135171943
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate
CID 130331102
methyl 3-(3-bromophenyl)pyridine-2-carboxylate
CID 102538275
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
CID 126722149
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
methyl 3-(3-fluoro-4-trimethylsilylphenyl)pyridine-2-carboxylate
CID 150115292
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate (CID 135171942) is methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate?
The InChIKey is LOVQMGKVMRLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16(2)15-26(18-8-5-4-6-9-18)21-12-11-17(14-20(21)24)19-10-7-13-25-22(19)23(27)28-3/h7,10-14,16,18H,4-6,8-9,15,24H2,1-3H3.
What are the key properties of methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate?
methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 135171942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).