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

C18H21N3O4 — CID 109153389

IUPACmethyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O4/c1-24-10-4-9-19-17(22)14-7-8-16(20-12-14)21-15-6-3-5-13(11-15)18(23)25-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyPVAFFSBMGAOVPG-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds8

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

methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109153389) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109153389
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1
InChIInChI=1S/C18H21N3O4/c1-24-10-4-9-19-17(22)14-7-8-16(20-12-14)21-15-6-3-5-13(11-15)18(23)25-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyPVAFFSBMGAOVPG-UHFFFAOYSA-N
XLogP2.38
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
methyl 3-[[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156580
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
6-(2,6-dichloroanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153423
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109152090
methyl 3-[[5-[(2,6-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109162753
2-(3-acetylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251797
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066
6-(2-fluoroanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153355
6-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153417
methyl 4-[[5-(3-phenylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109160864
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109153389) is methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate is COCCCNC(=O)c1ccc(Nc2cccc(C(=O)OC)c2)nc1.
What is the InChIKey of methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is PVAFFSBMGAOVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-10-4-9-19-17(22)14-7-8-16(20-12-14)21-15-6-3-5-13(11-15)18(23)25-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109153389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).