2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid

C19H32N3O4P — CID 169012887

IUPAC2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCCNCCP(=O)(O)O)c1
InChIInChI=1S/C19H32N3O4P/c1-15(2)16-8-7-9-17(14-16)19(3,4)22-18(23)21-11-6-5-10-20-12-13-27(24,25)26/h7-9,14,20H,1,5-6,10-13H2,2-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyOSXWHNJDPSFHIZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.80
Rot. Bonds11

About 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid

2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid (PubChem CID 169012887) has the molecular formula C19H32N3O4P and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
PubChem CID169012887
Molecular FormulaC19H32N3O4P
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Name2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCCNCCP(=O)(O)O)c1
InChIInChI=1S/C19H32N3O4P/c1-15(2)16-8-7-9-17(14-16)19(3,4)22-18(23)21-11-6-5-10-20-12-13-27(24,25)26/h7-9,14,20H,1,5-6,10-13H2,2-4H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyOSXWHNJDPSFHIZ-UHFFFAOYSA-N
XLogP2.80
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid
CID 170062116
4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
CID 82097371
1-[2-(diethylamino)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2307820
1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 58664642
1-(naphthalen-1-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 3856277
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 110429166
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
1-(2-imidazo[1,5-a]pyridin-3-ylethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 112500597
1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2349676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid?
The IUPAC name of 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid (CID 169012887) is 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid?
The canonical SMILES for 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid is C=C(C)c1cccc(C(C)(C)NC(=O)NCCCCNCCP(=O)(O)O)c1.
What is the InChIKey of 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid?
The InChIKey is OSXWHNJDPSFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N3O4P/c1-15(2)16-8-7-9-17(14-16)19(3,4)22-18(23)21-11-6-5-10-20-12-13-27(24,25)26/h7-9,14,20H,1,5-6,10-13H2,2-4H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid?
2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid has a molecular weight of 397.46 g/mol, XLogP of 2.80, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid is sourced from PubChem (CID 169012887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).