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

C18H21N3O4 — CID 109228138

IUPACmethyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1cncc(Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H21N3O4/c1-24-8-4-7-20-17(22)14-10-16(12-19-11-14)21-15-6-3-5-13(9-15)18(23)25-2/h3,5-6,9-12,21H,4,7-8H2,1-2H3,(H,20,22)
InChIKeyKTZRTQDGZKBSSL-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.38
Rot. Bonds8

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

methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109228138) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109228138
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1cncc(Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H21N3O4/c1-24-8-4-7-20-17(22)14-10-16(12-19-11-14)21-15-6-3-5-13(9-15)18(23)25-2/h3,5-6,9-12,21H,4,7-8H2,1-2H3,(H,20,22)
InChIKeyKTZRTQDGZKBSSL-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-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
5-(3,4-dimethylanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109228089
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
5-(3,4-difluoroanilino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109228185
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
5-anilino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227713
5-(3-acetamidoanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227768
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109232319
N-(3-methoxypropyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109228132
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109228138) is methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate is COCCCNC(=O)c1cncc(Nc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is KTZRTQDGZKBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-8-4-7-20-17(22)14-10-16(12-19-11-14)21-15-6-3-5-13(9-15)18(23)25-2/h3,5-6,9-12,21H,4,7-8H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-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)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109228138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).