methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate

C23H23N3O3 — CID 109239144

IUPACmethyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-22(27)19-14-21(16-24-15-19)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,25H,5,8,13H2,1H3,(H,26,27)
InChIKeyNRDCAKHXPDLYER-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.17
Rot. Bonds8

About methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109239144) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109239144
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-22(27)19-14-21(16-24-15-19)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,25H,5,8,13H2,1H3,(H,26,27)
InChIKeyNRDCAKHXPDLYER-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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

methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109239067
N-tert-butyl-5-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109239083
N-(4-bromophenyl)-5-(2-phenylethylamino)pyridine-3-carboxamide
CID 109235964
N-(2,4-dimethylphenyl)-5-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109239101
5-(butylamino)-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 109224692
methyl 4-[[5-(2-phenylethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109191932
methyl 4-[[5-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109234145
5-(pentylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 109240206
N,N-diethyl-5-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109238757
5-(3-methoxypropylamino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109228264
5-[2-(2-methoxyphenyl)ethylamino]-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109236652
N-(4-acetylphenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109236959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate (CID 109239144) is methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cncc(NCCCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is NRDCAKHXPDLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-22(27)19-14-21(16-24-15-19)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,25H,5,8,13H2,1H3,(H,26,27).
What are the key properties of methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 389.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109239144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).