[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid

C25H25N3O6 — CID 139823200

IUPAC[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid
SMILESCCCOC(=O)N(c1ccccc1)C(N(C(=O)O)c1ccccc1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C25H25N3O6/c1-2-18-34-25(33)28(21-16-10-5-11-17-21)22(26(23(29)30)19-12-6-3-7-13-19)27(24(31)32)20-14-8-4-9-15-20/h3-17,22H,2,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyFFNDDIJYKZZPMD-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.69
Rot. Bonds8

About [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid

[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid (PubChem CID 139823200) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid
PubChem CID139823200
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid
SMILESCCCOC(=O)N(c1ccccc1)C(N(C(=O)O)c1ccccc1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C25H25N3O6/c1-2-18-34-25(33)28(21-16-10-5-11-17-21)22(26(23(29)30)19-12-6-3-7-13-19)27(24(31)32)20-14-8-4-9-15-20/h3-17,22H,2,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyFFNDDIJYKZZPMD-UHFFFAOYSA-N
XLogP5.69
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
propyl 2-benzamidopropanoate
CID 71628004
octyl N-amino-N-phenylcarbamate
CID 174873425
dipropyl 2-(N-(4-phenoxyphenyl)anilino)propanedioate
CID 170230405
triphenyl(propoxycarbonyl)phosphanium bromide
CID 159232069
propyl (2R)-2-phenylpropanoate
CID 14926551
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
propyl N-(3-chlorophenyl)-N-methylcarbamate
CID 174449903
2-propoxyethyl 2-amino-2-phenylacetate
CID 55234460

Frequently Asked Questions

What is the IUPAC name of [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid?
The IUPAC name of [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid (CID 139823200) is [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid.
What is the SMILES notation for [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid?
The canonical SMILES for [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid is CCCOC(=O)N(c1ccccc1)C(N(C(=O)O)c1ccccc1)N(C(=O)O)c1ccccc1.
What is the InChIKey of [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid?
The InChIKey is FFNDDIJYKZZPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-2-18-34-25(33)28(21-16-10-5-11-17-21)22(26(23(29)30)19-12-6-3-7-13-19)27(24(31)32)20-14-8-4-9-15-20/h3-17,22H,2,18H2,1H3,(H,29,30)(H,31,32).
What are the key properties of [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid?
[(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid has a molecular weight of 463.49 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(N-carboxyanilino)-(N-propoxycarbonylanilino)methyl]-phenylcarbamic acid is sourced from PubChem (CID 139823200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).