1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea

C36H52N4O2 — CID 4245126

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC2(C)CC(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)CC(C)(C)C2)c1
InChIInChI=1S/C36H52N4O2/c1-24(2)26-14-12-16-28(18-26)34(7,8)39-31(41)37-23-36(11)21-30(20-33(5,6)22-36)38-32(42)40-35(9,10)29-17-13-15-27(19-29)25(3)4/h12-19,30H,1,3,20-23H2,2,4-11H3,(H2,37,39,41)(H2,38,40,42)
InChIKeyCELCMRJOAJIWCQ-UHFFFAOYSA-N
MW572.84 g/mol
LogP8.11
Rot. Bonds9

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea (PubChem CID 4245126) has the molecular formula C36H52N4O2 and a molecular weight of 572.84 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea
PubChem CID4245126
Molecular FormulaC36H52N4O2
Molecular Weight572.84 g/mol
Exact Mass572.41
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC2(C)CC(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)CC(C)(C)C2)c1
InChIInChI=1S/C36H52N4O2/c1-24(2)26-14-12-16-28(18-26)34(7,8)39-31(41)37-23-36(11)21-30(20-33(5,6)22-36)38-32(42)40-35(9,10)29-17-13-15-27(19-29)25(3)4/h12-19,30H,1,3,20-23H2,2,4-11H3,(H2,37,39,41)(H2,38,40,42)
InChIKeyCELCMRJOAJIWCQ-UHFFFAOYSA-N
XLogP8.11
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea (CID 4245126) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCC2(C)CC(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)CC(C)(C)C2)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea?
The InChIKey is CELCMRJOAJIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O2/c1-24(2)26-14-12-16-28(18-26)34(7,8)39-31(41)37-23-36(11)21-30(20-33(5,6)22-36)38-32(42)40-35(9,10)29-17-13-15-27(19-29)25(3)4/h12-19,30H,1,3,20-23H2,2,4-11H3,(H2,37,39,41)(H2,38,40,42).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea has a molecular weight of 572.84 g/mol, XLogP of 8.11, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[1,3,3-trimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexyl]methyl]urea is sourced from PubChem (CID 4245126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).