methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate

C18H20ClN3O3 — CID 109225067

IUPACmethyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCC(C)C)c2)c1
InChIInChI=1S/C18H20ClN3O3/c1-11(2)8-21-14-6-13(9-20-10-14)17(23)22-16-7-12(18(24)25-3)4-5-15(16)19/h4-7,9-11,21H,8H2,1-3H3,(H,22,23)
InChIKeyUBHXDAVVWSQCDI-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109225067) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109225067
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCC(C)C)c2)c1
InChIInChI=1S/C18H20ClN3O3/c1-11(2)8-21-14-6-13(9-20-10-14)17(23)22-16-7-12(18(24)25-3)4-5-15(16)19/h4-7,9-11,21H,8H2,1-3H3,(H,22,23)
InChIKeyUBHXDAVVWSQCDI-UHFFFAOYSA-N
XLogP3.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate
CID 109224681
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109235161
N-(3-chloro-2-methylphenyl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109225036
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
N-(2-ethylphenyl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109225020
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109245987
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-[[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109234145
N-(2,5-dichlorophenyl)-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 109223537
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate (CID 109225067) is methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCC(C)C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is UBHXDAVVWSQCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11(2)8-21-14-6-13(9-20-10-14)17(23)22-16-7-12(18(24)25-3)4-5-15(16)19/h4-7,9-11,21H,8H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 361.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109225067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).