pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate

C21H20N4O3 — CID 44560970

IUPACpyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate
SMILESNc1ccccc1NC(=O)c1ccc(NCC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-21(27)16-7-9-17(10-8-16)24-13-20(26)28-14-15-4-3-11-23-12-15/h1-12,24H,13-14,22H2,(H,25,27)
InChIKeyTVMRSZYLJBAPSH-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.07
Rot. Bonds7

About pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate

pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate (PubChem CID 44560970) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate
PubChem CID44560970
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namepyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate
SMILESNc1ccccc1NC(=O)c1ccc(NCC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-21(27)16-7-9-17(10-8-16)24-13-20(26)28-14-15-4-3-11-23-12-15/h1-12,24H,13-14,22H2,(H,25,27)
InChIKeyTVMRSZYLJBAPSH-UHFFFAOYSA-N
XLogP3.07
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Entinostat
CID 4261
Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
3-Pyridinecarboxylic acid, 5-(benzoylamino)-, ethyl ester
CID 657658
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
Methyl 4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 1872663
1-Benzyl-4-({[4-(methoxycarbonyl)phenyl]amino}carbonyl)pyridinium chloride
CID 2851263
1-[(4-Methoxycarbonyl-phenylcarbamoyl)-methyl]-pyridinium
CID 24747041
Tcmdc-123821
CID 279858
Nampt activator-1
CID 969968
[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24894512
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester
CID 25155417

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate?
The IUPAC name of pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate (CID 44560970) is pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate.
What is the SMILES notation for pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate?
The canonical SMILES for pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate is Nc1ccccc1NC(=O)c1ccc(NCC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate?
The InChIKey is TVMRSZYLJBAPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-21(27)16-7-9-17(10-8-16)24-13-20(26)28-14-15-4-3-11-23-12-15/h1-12,24H,13-14,22H2,(H,25,27).
What are the key properties of pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate?
pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate has a molecular weight of 376.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-[4-[(2-aminophenyl)carbamoyl]anilino]acetate is sourced from PubChem (CID 44560970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).