[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid

C9H21N2O4P — CID 21484023

IUPAC[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
SMILESCCCCC(CC)C(NC(N)=O)P(=O)(O)O
InChIInChI=1S/C9H21N2O4P/c1-3-5-6-7(4-2)8(11-9(10)12)16(13,14)15/h7-8H,3-6H2,1-2H3,(H3,10,11,12)(H2,13,14,15)
InChIKeyNAKJZIGFDURWJE-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.37
Rot. Bonds7

About [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid

[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid (PubChem CID 21484023) has the molecular formula C9H21N2O4P and a molecular weight of 252.25 g/mol. Its IUPAC name is [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid.

Molecular Properties

Compound Name[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
PubChem CID21484023
Molecular FormulaC9H21N2O4P
Molecular Weight252.25 g/mol
Exact Mass252.12
IUPAC Name[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
SMILESCCCCC(CC)C(NC(N)=O)P(=O)(O)O
InChIInChI=1S/C9H21N2O4P/c1-3-5-6-7(4-2)8(11-9(10)12)16(13,14)15/h7-8H,3-6H2,1-2H3,(H3,10,11,12)(H2,13,14,15)
InChIKeyNAKJZIGFDURWJE-UHFFFAOYSA-N
XLogP1.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(carbamoylamino)-2-ethylhexyl]phosphonic 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

[3-(butylamino)-2,4-diethyloctyl]urea
CID 22381316
N-(6-ethyldecan-5-yl)acetamide
CID 88504383
1-(carbamoylamino)heptylurea
CID 91212304
(5-ethyl-7-methyltridecan-6-yl)phosphonic acid
CID 18365575
N-(1-bromo-2-ethylhexyl)carbamoyl bromide
CID 54533438
[2-(carbamoylamino)-1-chloro-2-oxoethyl]phosphonic acid;octan-1-amine
CID 15651506
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
2-aminohexylurea
CID 171485886
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
bis(carbamoylamino)methylphosphonic acid
CID 88731403
N-[(2S)-1-aminopropan-2-yl]-2-(carbamoylamino)hexanamide;hydrochloride
CID 120508848
[(4R,5S)-5-(carbamoylamino)octan-4-yl]urea
CID 92527887

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid?
The IUPAC name of [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid (CID 21484023) is [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid.
What is the SMILES notation for [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid?
The canonical SMILES for [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid is CCCCC(CC)C(NC(N)=O)P(=O)(O)O.
What is the InChIKey of [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid?
The InChIKey is NAKJZIGFDURWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O4P/c1-3-5-6-7(4-2)8(11-9(10)12)16(13,14)15/h7-8H,3-6H2,1-2H3,(H3,10,11,12)(H2,13,14,15).
What are the key properties of [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid?
[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-2-ethylhexyl]phosphonic acid is sourced from PubChem (CID 21484023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).