methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate

C23H23N3O3 — CID 109216657

IUPACmethyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)19-11-5-6-12-20(19)26-18-13-15-24-21(16-18)22(27)25-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-13,15-16H,7,10,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyRIBVFWFULBUARX-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.97
Rot. Bonds8

About methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate

methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 109216657) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID109216657
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(C(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)19-11-5-6-12-20(19)26-18-13-15-24-21(16-18)22(27)25-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-13,15-16H,7,10,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyRIBVFWFULBUARX-UHFFFAOYSA-N
XLogP3.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109216627
4-(methylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 62181098
4-(4-acetamidoanilino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109216656
4-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109216673
methyl 2-[[2-[(4-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221037
methyl 2-[[2-[ethyl(phenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220287
N-[3-(dimethylamino)propyl]-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109207769
methyl 2-[[2-[(5-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221157
4-(2-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214542
4-[2-(4-fluorophenyl)ethylamino]-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109214186
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267
methyl 2-[[2-[(2-ethyl-6-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 109216657) is methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(C(=O)NCCCc2ccccc2)c1.
What is the InChIKey of methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is RIBVFWFULBUARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-23(28)19-11-5-6-12-20(19)26-18-13-15-24-21(16-18)22(27)25-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-13,15-16H,7,10,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate?
methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-phenylpropylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109216657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).