methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate

C18H21N3O3 — CID 109165944

IUPACmethyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCC(C)Nc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccn1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-16-11-14(9-10-19-16)17(22)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyOMGULFWVMABTMM-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.33
Rot. Bonds6

About methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate

methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109165944) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109165944
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
SMILESCCC(C)Nc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccn1
InChIInChI=1S/C18H21N3O3/c1-4-12(2)20-16-11-14(9-10-19-16)17(22)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyOMGULFWVMABTMM-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

methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
2-(butan-2-ylamino)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109165938
methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165776
methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165860
2-(butan-2-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 109165951
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
methyl 4-[(2-fluoropyridine-4-carbonyl)amino]benzoate
CID 61292895
2-(butan-2-ylamino)pyridine-4-carboxamide
CID 131204108
methyl 4-[[2-(2,6-difluoroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109178658
2-(butan-2-ylamino)-N-butylpyridine-4-carboxamide
CID 109165401
ethyl 4-[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 46283329

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate (CID 109165944) is methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate is CCC(C)Nc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccn1.
What is the InChIKey of methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is OMGULFWVMABTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-12(2)20-16-11-14(9-10-19-16)17(22)21-15-7-5-13(6-8-15)18(23)24-3/h5-12H,4H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(butan-2-ylamino)pyridine-4-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 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109165944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).