butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C24H25N3O3 — CID 71115480

IUPACbutyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C24H25N3O3/c1-2-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-20(22)16-25)23(28)27-21-9-11-26-12-10-21/h4-12,14-15H,2-3,13,16,25H2,1H3,(H,26,27,28)
InChIKeyRUKUHGXZSDHQDA-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.42
Rot. Bonds8

About butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 71115480) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namebutyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID71115480
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namebutyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1
InChIInChI=1S/C24H25N3O3/c1-2-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-20(22)16-25)23(28)27-21-9-11-26-12-10-21/h4-12,14-15H,2-3,13,16,25H2,1H3,(H,26,27,28)
InChIKeyRUKUHGXZSDHQDA-UHFFFAOYSA-N
XLogP4.42
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.42
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

benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
CID 140617778
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115628
propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 161008518
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 71115480) is butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2CN)c1.
What is the InChIKey of butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is RUKUHGXZSDHQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-20(22)16-25)23(28)27-21-9-11-26-12-10-21/h4-12,14-15H,2-3,13,16,25H2,1H3,(H,26,27,28).
What are the key properties of butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 71115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).