methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate

C18H21N3O3 — CID 109165860

IUPACmethyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-9-10-19-16(11-14)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyLUIUKGVUCGFCBK-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.14
Rot. Bonds6

About methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate

methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109165860) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109165860
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-9-10-19-16(11-14)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyLUIUKGVUCGFCBK-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

N-butan-2-yl-2-(4-propan-2-yloxyanilino)pyridine-4-carboxamide
CID 109165854
N-butan-2-yl-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
CID 109165857
methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165944
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
ethyl 4-[[4-(2-methoxyethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109166844
N-butan-2-yl-2-(4-chloro-2,5-dimethoxyanilino)pyridine-4-carboxamide
CID 109165879
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109152090
methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165776

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109165860) is methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate is CCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is LUIUKGVUCGFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-12(2)20-17(22)14-9-10-19-16(11-14)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate?
methyl 4-[[4-(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 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).