phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

C21H23N4O7P — CID 67397836

IUPACphosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=P(O)(O)O
InChIInChI=1S/C21H20N4O3.H3O4P/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-5(2,3)4/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H3,1,2,3,4)
InChIKeyVVJWXCYOOVSBOT-UHFFFAOYSA-N
MW474.41 g/mol
LogP2.41
Rot. Bonds6

About phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate

phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 67397836) has the molecular formula C21H23N4O7P and a molecular weight of 474.41 g/mol. Its IUPAC name is phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namephosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID67397836
Molecular FormulaC21H23N4O7P
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC Namephosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=P(O)(O)O
InChIInChI=1S/C21H20N4O3.H3O4P/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-5(2,3)4/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H3,1,2,3,4)
InChIKeyVVJWXCYOOVSBOT-UHFFFAOYSA-N
XLogP2.41
TPSA184.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
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
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
CID 142222178
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
(4-imidazol-1-ylphenyl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 11744015
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CID 159196791

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate (CID 67397836) is phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is VVJWXCYOOVSBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.H3O4P/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-5(2,3)4/h1-12H,13-14,22H2,(H,24,27)(H,25,26);(H3,1,2,3,4).
What are the key properties of phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate?
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 474.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 67397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).