methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate

C18H21N3O3 — CID 109152090

IUPACmethyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-8-9-16(19-11-14)21-15-7-5-6-13(10-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyZXMYIGCWQXVESY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate

methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109152090) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109152090
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-8-9-16(19-11-14)21-15-7-5-6-13(10-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyZXMYIGCWQXVESY-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
CID 109044159
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109162753
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269
methyl 3-[[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156580
N-butan-2-yl-6-(methylamino)pyridine-3-carboxamide
CID 62171833
methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165860
6-(3-acetylanilino)-N-butan-2-ylpyridazine-3-carboxamide
CID 109111674
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181726
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
methyl 2-[[6-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109164458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109152090) is methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate is CCC(C)NC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1.
What is the InChIKey of methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is ZXMYIGCWQXVESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-8-9-16(19-11-14)21-15-7-5-6-13(10-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.14, 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-ylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).