2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate

C23H23N3O3 — CID 3021380

IUPAC2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate
SMILESCCC(COC(=O)c1cccnc1)N(Cc1ccccc1)C(=O)c1cccnc1
InChIInChI=1S/C23H23N3O3/c1-2-21(17-29-23(28)20-11-7-13-25-15-20)26(16-18-8-4-3-5-9-18)22(27)19-10-6-12-24-14-19/h3-15,21H,2,16-17H2,1H3
InChIKeyAJFXKVRFCKBGMW-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.75
Rot. Bonds8

About 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate

2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate (PubChem CID 3021380) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate
PubChem CID3021380
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate
SMILESCCC(COC(=O)c1cccnc1)N(Cc1ccccc1)C(=O)c1cccnc1
InChIInChI=1S/C23H23N3O3/c1-2-21(17-29-23(28)20-11-7-13-25-15-20)26(16-18-8-4-3-5-9-18)22(27)19-10-6-12-24-14-19/h3-15,21H,2,16-17H2,1H3
InChIKeyAJFXKVRFCKBGMW-UHFFFAOYSA-N
XLogP3.75
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Butyl nicotinate
CID 81353
Hepronicate
CID 3588
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507
Propyl nicotinate
CID 24331
Ethyl 2-(4-morpholinyl)-5-[(3-pyridinylcarbonyl)amino]benzoate
CID 3162289
Nicotinic acid, decyl ester
CID 220405

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate?
The IUPAC name of 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate (CID 3021380) is 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate?
The canonical SMILES for 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate is CCC(COC(=O)c1cccnc1)N(Cc1ccccc1)C(=O)c1cccnc1.
What is the InChIKey of 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate?
The InChIKey is AJFXKVRFCKBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-21(17-29-23(28)20-11-7-13-25-15-20)26(16-18-8-4-3-5-9-18)22(27)19-10-6-12-24-14-19/h3-15,21H,2,16-17H2,1H3.
What are the key properties of 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate?
2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(pyridine-3-carbonyl)amino]butyl pyridine-3-carboxylate is sourced from PubChem (CID 3021380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).