methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate

C19H22ClN3O3 — CID 113035445

IUPACmethyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C19H22ClN3O3/c1-4-12(5-2)18(24)23-17-9-7-14(11-21-17)22-16-10-13(19(25)26-3)6-8-15(16)20/h6-12,22H,4-5H2,1-3H3,(H,21,23,24)
InChIKeyVZXGLXJXGUDZFJ-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.64
Rot. Bonds7

About methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate (PubChem CID 113035445) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate
PubChem CID113035445
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Namemethyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C19H22ClN3O3/c1-4-12(5-2)18(24)23-17-9-7-14(11-21-17)22-16-10-13(19(25)26-3)6-8-15(16)20/h6-12,22H,4-5H2,1-3H3,(H,21,23,24)
InChIKeyVZXGLXJXGUDZFJ-UHFFFAOYSA-N
XLogP4.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-(furan-2-carbonylamino)-3-pyridinyl]amino]benzoate
CID 113035446
methyl 4-chloro-3-[[6-(diethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109194670
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2-ethylbutanamide
CID 113036420
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049466
2-ethyl-N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]butanamide
CID 113034496
N-[5-(2,5-dichloroanilino)-2-pyridinyl]propanamide
CID 113036750
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 4-chloro-3-[[6-(4-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109183373

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate (CID 113035445) is methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate is CCC(CC)C(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)cn1.
What is the InChIKey of methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate?
The InChIKey is VZXGLXJXGUDZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-4-12(5-2)18(24)23-17-9-7-14(11-21-17)22-16-10-13(19(25)26-3)6-8-15(16)20/h6-12,22H,4-5H2,1-3H3,(H,21,23,24).
What are the key properties of methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate has a molecular weight of 375.86 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113035445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).