methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate

C22H22N4O3 — CID 68847526

IUPACmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(C)n1
InChIInChI=1S/C22H22N4O3/c1-15-6-5-9-20(24-15)26(22(28)29-2)14-16-10-12-17(13-11-16)21(27)25-19-8-4-3-7-18(19)23/h3-13H,14,23H2,1-2H3,(H,25,27)
InChIKeyANCXWDCIAYZJIH-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.00
Rot. Bonds5

About methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate (PubChem CID 68847526) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
PubChem CID68847526
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(C)n1
InChIInChI=1S/C22H22N4O3/c1-15-6-5-9-20(24-15)26(22(28)29-2)14-16-10-12-17(13-11-16)21(27)25-19-8-4-3-7-18(19)23/h3-13H,14,23H2,1-2H3,(H,25,27)
InChIKeyANCXWDCIAYZJIH-UHFFFAOYSA-N
XLogP4.00
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyrazin-2-ylcarbamate
CID 68850955
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
CID 68850450
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide
CID 67560257
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
CID 68850756
N-(2-aminophenyl)-4-[(3-methoxyindazol-2-yl)methyl]benzamide
CID 59341329
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
N-(2-aminophenyl)-4-[[(3-methylphenyl)methyl-prop-2-ynylamino]methyl]benzamide
CID 175193741
N-(2-aminophenyl)-4-[[(2,6-dimethoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478791
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate?
The IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate (CID 68847526) is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate?
The canonical SMILES for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate is COC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(C)n1.
What is the InChIKey of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate?
The InChIKey is ANCXWDCIAYZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-6-5-9-20(24-15)26(22(28)29-2)14-16-10-12-17(13-11-16)21(27)25-19-8-4-3-7-18(19)23/h3-13H,14,23H2,1-2H3,(H,25,27).
What are the key properties of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate?
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate has a molecular weight of 390.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 68847526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).