pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate

C24H26N4O3 — CID 142222178

IUPACpyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
SMILESCC(Cc1ccc(CNC(=O)OCc2cccnc2)cc1)C(=O)Nc1ccccc1N
InChIInChI=1S/C24H26N4O3/c1-17(23(29)28-22-7-3-2-6-21(22)25)13-18-8-10-19(11-9-18)15-27-24(30)31-16-20-5-4-12-26-14-20/h2-12,14,17H,13,15-16,25H2,1H3,(H,27,30)(H,28,29)
InChIKeyFCMPOSNKZXDQBH-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.91
Rot. Bonds8

About pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 142222178) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
PubChem CID142222178
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namepyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
SMILESCC(Cc1ccc(CNC(=O)OCc2cccnc2)cc1)C(=O)Nc1ccccc1N
InChIInChI=1S/C24H26N4O3/c1-17(23(29)28-22-7-3-2-6-21(22)25)13-18-8-10-19(11-9-18)15-27-24(30)31-16-20-5-4-12-26-14-20/h2-12,14,17H,13,15-16,25H2,1H3,(H,27,30)(H,28,29)
InChIKeyFCMPOSNKZXDQBH-UHFFFAOYSA-N
XLogP3.91
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
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
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
CID 89350834
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
CID 159196791
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
pyridin-3-ylmethyl N-[[3-(2-aminophenyl)-4-carbamoylphenyl]methyl]carbamate
CID 142789354
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
CID 142719686

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate (CID 142222178) is pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate is CC(Cc1ccc(CNC(=O)OCc2cccnc2)cc1)C(=O)Nc1ccccc1N.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate?
The InChIKey is FCMPOSNKZXDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17(23(29)28-22-7-3-2-6-21(22)25)13-18-8-10-19(11-9-18)15-27-24(30)31-16-20-5-4-12-26-14-20/h2-12,14,17H,13,15-16,25H2,1H3,(H,27,30)(H,28,29).
What are the key properties of pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142222178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).