pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate

C22H22N4O3 — CID 10572471

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChIInChI=1S/C22H22N4O3/c1-15-4-9-20(19(23)11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)
InChIKeyJHOVRTAZZGKHFD-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.65
Rot. Bonds6

About pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 10572471) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID10572471
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChIInChI=1S/C22H22N4O3/c1-15-4-9-20(19(23)11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)
InChIKeyJHOVRTAZZGKHFD-UHFFFAOYSA-N
XLogP3.65
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.65
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
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 59737468
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 68726657
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
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
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
CID 142222178
N-(2-fluoro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676400
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
CID 159196791

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 10572471) is pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate is Cc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is JHOVRTAZZGKHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-4-9-20(19(23)11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 3.65, 6 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-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).