methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate

C23H23N3O3 — CID 109239067

IUPACmethyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-21-14-19(15-24-16-21)22(27)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,26H,5,8,13H2,1H3,(H,25,27)
InChIKeyUEZNMRDPFAPZQP-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.97
Rot. Bonds8

About methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate

methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109239067) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109239067
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NCCCc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-21-14-19(15-24-16-21)22(27)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,26H,5,8,13H2,1H3,(H,25,27)
InChIKeyUEZNMRDPFAPZQP-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

methyl 4-[[5-(3-phenylpropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109239144
methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262651
methyl 4-[[5-(3-phenylpropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109160864
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
5-(2-fluoroanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109239035
5-(4-bromoanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109235844
5-[2-(2-methoxyphenyl)ethylamino]-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109236652
5-anilino-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236857
5-anilino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227713
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235016
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109239067) is methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cncc(C(=O)NCCCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is UEZNMRDPFAPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-23(28)18-9-11-20(12-10-18)26-21-14-19(15-24-16-21)22(27)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-16,26H,5,8,13H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-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 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109239067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).