ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid

C16H21FN3O6P — CID 72548935

IUPACethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=P(O)(O)O
InChIInChI=1S/C16H18FN3O2.H3O4P/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;1-5(2,3)4/h3-9,19H,2,10,18H2,1H3,(H,20,21);(H3,1,2,3,4)
InChIKeyGAXMCRSEXRYAAY-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.66
Rot. Bonds5

About ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid (PubChem CID 72548935) has the molecular formula C16H21FN3O6P and a molecular weight of 401.33 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
PubChem CID72548935
Molecular FormulaC16H21FN3O6P
Molecular Weight401.33 g/mol
Exact Mass401.12
IUPAC Nameethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=P(O)(O)O
InChIInChI=1S/C16H18FN3O2.H3O4P/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;1-5(2,3)4/h3-9,19H,2,10,18H2,1H3,(H,20,21);(H3,1,2,3,4)
InChIKeyGAXMCRSEXRYAAY-UHFFFAOYSA-N
XLogP2.66
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-(6-aminohexanoylamino)-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 167224940
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl N-[2-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-methylbenzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-diamine;2-fluoro-4-methyl-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-diamine;methane
CID 162020812
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid?
The IUPAC name of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid (CID 72548935) is ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid.
What is the SMILES notation for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid?
The canonical SMILES for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N.O=P(O)(O)O.
What is the InChIKey of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid?
The InChIKey is GAXMCRSEXRYAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2.H3O4P/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11;1-5(2,3)4/h3-9,19H,2,10,18H2,1H3,(H,20,21);(H3,1,2,3,4).
What are the key properties of ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid?
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid has a molecular weight of 401.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid is sourced from PubChem (CID 72548935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).