1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea

C41H62N4O5Si — CID 72658470

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC=CCCC(CC=CCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)CC[Si](OC)(OC)OC)c1
InChIInChI=1S/C41H62N4O5Si/c1-31(2)34-21-17-23-36(29-34)40(5,6)44-38(46)42-26-15-12-13-19-33(25-28-51(48-9,49-10)50-11)20-14-16-27-43-39(47)45-41(7,8)37-24-18-22-35(30-37)32(3)4/h12,14-18,21-24,29-30,33H,1,3,13,19-20,25-28H2,2,4-11H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyGKVWJWBZXUCZGO-UHFFFAOYSA-N
MW719.06 g/mol
LogP8.69
Rot. Bonds21

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea (PubChem CID 72658470) has the molecular formula C41H62N4O5Si and a molecular weight of 719.06 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea
PubChem CID72658470
Molecular FormulaC41H62N4O5Si
Molecular Weight719.06 g/mol
Exact Mass718.45
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC=CCCC(CC=CCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)CC[Si](OC)(OC)OC)c1
InChIInChI=1S/C41H62N4O5Si/c1-31(2)34-21-17-23-36(29-34)40(5,6)44-38(46)42-26-15-12-13-19-33(25-28-51(48-9,49-10)50-11)20-14-16-27-43-39(47)45-41(7,8)37-24-18-22-35(30-37)32(3)4/h12,14-18,21-24,29-30,33H,1,3,13,19-20,25-28H2,2,4-11H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyGKVWJWBZXUCZGO-UHFFFAOYSA-N
XLogP8.69
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.06
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2307820
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
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-(naphthalen-1-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 3856277
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
4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
CID 82097371
1-(2,5-dimethoxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 1371293
1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 58664642
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 74228407
2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
CID 169012887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea (CID 72658470) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCC=CCCC(CC=CCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)CC[Si](OC)(OC)OC)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea?
The InChIKey is GKVWJWBZXUCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N4O5Si/c1-31(2)34-21-17-23-36(29-34)40(5,6)44-38(46)42-26-15-12-13-19-33(25-28-51(48-9,49-10)50-11)20-14-16-27-43-39(47)45-41(7,8)37-24-18-22-35(30-37)32(3)4/h12,14-18,21-24,29-30,33H,1,3,13,19-20,25-28H2,2,4-11H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea has a molecular weight of 719.06 g/mol, XLogP of 8.69, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea is sourced from PubChem (CID 72658470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).