methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate

C18H21N3O3 — CID 109181726

IUPACmethyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
SMILESCCC(C)Nc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-15-8-9-16(19-11-15)17(22)21-14-7-5-6-13(10-14)18(23)24-3/h5-12,20H,4H2,1-3H3,(H,21,22)
InChIKeyMCXQWVKAHWMQCS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.33
Rot. Bonds6

About methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate

methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109181726) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109181726
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
SMILESCCC(C)Nc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-15-8-9-16(19-11-15)17(22)21-14-7-5-6-13(10-14)18(23)24-3/h5-12,20H,4H2,1-3H3,(H,21,22)
InChIKeyMCXQWVKAHWMQCS-UHFFFAOYSA-N
XLogP3.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butan-2-ylamino)-N-(3,4-dichlorophenyl)pyridine-2-carboxamide
CID 109181756
methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199300
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 3-[(5-bromopyridine-2-carbonyl)amino]benzoate
CID 62958863
methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
CID 109044159
5-(butan-2-ylamino)-N-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 109181759
methyl 3-[[5-(2-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199140
methyl 3-[[5-(3-methylbutylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287950
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
N-(3-acetylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195666
5-(butan-2-ylamino)-N-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 109181691
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate (CID 109181726) is methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate is CCC(C)Nc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)nc1.
What is the InChIKey of methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is MCXQWVKAHWMQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-12(2)20-15-8-9-16(19-11-15)17(22)21-14-7-5-6-13(10-14)18(23)24-3/h5-12,20H,4H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109181726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).