hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate

C28H31N3O5 — CID 159196791

IUPAChexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
SMILESCC(=O)CCC(C)=O.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C22H21N3O3.C6H10O2/c23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-5(7)3-4-6(2)8/h1-11,13H,12,14-15,23H2,(H,25,27);3-4H2,1-2H3
InChIKeyKOTLYWBHIOWHMS-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.46
Rot. Bonds10

About hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate

hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate (PubChem CID 159196791) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namehexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
PubChem CID159196791
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Namehexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
SMILESCC(=O)CCC(C)=O.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C22H21N3O3.C6H10O2/c23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-5(7)3-4-6(2)8/h1-11,13H,12,14-15,23H2,(H,25,27);3-4H2,1-2H3
InChIKeyKOTLYWBHIOWHMS-UHFFFAOYSA-N
XLogP4.46
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 71185995
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
CID 89350834
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
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but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
pyridin-3-ylmethyl N-[[3-(2-aminophenyl)-4-carbamoylphenyl]methyl]carbamate
CID 142789354
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
CID 58102011
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 59737468

Frequently Asked Questions

What is the IUPAC name of hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate?
The IUPAC name of hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate (CID 159196791) is hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate.
What is the SMILES notation for hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate?
The canonical SMILES for hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate is CC(=O)CCC(C)=O.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate?
The InChIKey is KOTLYWBHIOWHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C6H10O2/c23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-5(7)3-4-6(2)8/h1-11,13H,12,14-15,23H2,(H,25,27);3-4H2,1-2H3.
What are the key properties of hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate?
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate is sourced from PubChem (CID 159196791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).