4-(benzylcarbamoylamino)butylphosphonic acid

C12H19N2O4P — CID 167094446

IUPAC4-(benzylcarbamoylamino)butylphosphonic acid
SMILESO=C(NCCCCP(=O)(O)O)NCc1ccccc1
InChIInChI=1S/C12H19N2O4P/c15-12(13-8-4-5-9-19(16,17)18)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyUVYUQTRORRAXLN-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.44
Rot. Bonds7

About 4-(benzylcarbamoylamino)butylphosphonic acid

4-(benzylcarbamoylamino)butylphosphonic acid (PubChem CID 167094446) has the molecular formula C12H19N2O4P and a molecular weight of 286.27 g/mol. Its IUPAC name is 4-(benzylcarbamoylamino)butylphosphonic acid.

Molecular Properties

Compound Name4-(benzylcarbamoylamino)butylphosphonic acid
PubChem CID167094446
Molecular FormulaC12H19N2O4P
Molecular Weight286.27 g/mol
Exact Mass286.11
IUPAC Name4-(benzylcarbamoylamino)butylphosphonic acid
SMILESO=C(NCCCCP(=O)(O)O)NCc1ccccc1
InChIInChI=1S/C12H19N2O4P/c15-12(13-8-4-5-9-19(16,17)18)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyUVYUQTRORRAXLN-UHFFFAOYSA-N
XLogP1.44
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
3-(benzylcarbamoylamino)propyl dihydrogen phosphate
CID 153200062
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
1-benzyl-3-(4-isothiocyanatobutyl)urea
CID 155519311
3-benzamidopropylphosphonic acid
CID 59131688
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-benzyl-3-but-3-ynylurea
CID 56765727
1-benzyl-3-methylurea;ethane
CID 90763782

Frequently Asked Questions

What is the IUPAC name of 4-(benzylcarbamoylamino)butylphosphonic acid?
The IUPAC name of 4-(benzylcarbamoylamino)butylphosphonic acid (CID 167094446) is 4-(benzylcarbamoylamino)butylphosphonic acid.
What is the SMILES notation for 4-(benzylcarbamoylamino)butylphosphonic acid?
The canonical SMILES for 4-(benzylcarbamoylamino)butylphosphonic acid is O=C(NCCCCP(=O)(O)O)NCc1ccccc1.
What is the InChIKey of 4-(benzylcarbamoylamino)butylphosphonic acid?
The InChIKey is UVYUQTRORRAXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O4P/c15-12(13-8-4-5-9-19(16,17)18)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of 4-(benzylcarbamoylamino)butylphosphonic acid?
4-(benzylcarbamoylamino)butylphosphonic acid has a molecular weight of 286.27 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylcarbamoylamino)butylphosphonic acid is sourced from PubChem (CID 167094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).