2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid

C23H40N3O4P — CID 170062116

IUPAC2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCCCCCCNCCP(=O)(O)O)c1
InChIInChI=1S/C23H40N3O4P/c1-19(2)20-12-11-13-21(18-20)23(3,4)26-22(27)25-15-10-8-6-5-7-9-14-24-16-17-31(28,29)30/h11-13,18,24H,1,5-10,14-17H2,2-4H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyOUTPTTMIUXLUSY-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.36
Rot. Bonds15

About 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid

2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid (PubChem CID 170062116) has the molecular formula C23H40N3O4P and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid
PubChem CID170062116
Molecular FormulaC23H40N3O4P
Molecular Weight453.56 g/mol
Exact Mass453.28
IUPAC Name2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCCCCCCNCCP(=O)(O)O)c1
InChIInChI=1S/C23H40N3O4P/c1-19(2)20-12-11-13-21(18-20)23(3,4)26-22(27)25-15-10-8-6-5-7-9-14-24-16-17-31(28,29)30/h11-13,18,24H,1,5-10,14-17H2,2-4H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyOUTPTTMIUXLUSY-UHFFFAOYSA-N
XLogP4.36
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.36
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-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
CID 169012887
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-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 110324303
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid?
The IUPAC name of 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid (CID 170062116) is 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid?
The canonical SMILES for 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid is C=C(C)c1cccc(C(C)(C)NC(=O)NCCCCCCCCNCCP(=O)(O)O)c1.
What is the InChIKey of 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid?
The InChIKey is OUTPTTMIUXLUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N3O4P/c1-19(2)20-12-11-13-21(18-20)23(3,4)26-22(27)25-15-10-8-6-5-7-9-14-24-16-17-31(28,29)30/h11-13,18,24H,1,5-10,14-17H2,2-4H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid?
2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid has a molecular weight of 453.56 g/mol, XLogP of 4.36, 15 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid is sourced from PubChem (CID 170062116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).