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

C27H23N3O3 — CID 72546521

IUPACbenzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h1-16H,17-18,28H2,(H,29,30,31)
InChIKeyNYQIHQFOOXJUQJ-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.82
Rot. Bonds7

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

benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 72546521) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID72546521
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Namebenzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h1-16H,17-18,28H2,(H,29,30,31)
InChIKeyNYQIHQFOOXJUQJ-UHFFFAOYSA-N
XLogP4.82
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115628
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
S-ethyl 3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioate
CID 140617778
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
CID 122200489
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
3-naphthalen-2-yl-N-pyridin-4-ylbenzamide
CID 118722840

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 72546521) is benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is NYQIHQFOOXJUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c28-17-23-10-9-21(26(31)30-24-11-13-29-14-12-24)16-25(23)20-7-4-8-22(15-20)27(32)33-18-19-5-2-1-3-6-19/h1-16H,17-18,28H2,(H,29,30,31).
What are the key properties of benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 72546521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).