1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea

C34H50N4O4 — CID 22897577

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(C)COCCOCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C34H50N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-16,19-20,25-26H,1,3,17-18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyNLRUZDHCZVBIMP-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.33
Rot. Bonds15

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea (PubChem CID 22897577) has the molecular formula C34H50N4O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea
PubChem CID22897577
Molecular FormulaC34H50N4O4
Molecular Weight578.80 g/mol
Exact Mass578.38
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(C)COCCOCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C34H50N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-16,19-20,25-26H,1,3,17-18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyNLRUZDHCZVBIMP-UHFFFAOYSA-N
XLogP6.33
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea (CID 22897577) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NC(C)COCCOCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea?
The InChIKey is NLRUZDHCZVBIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-16,19-20,25-26H,1,3,17-18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[1-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea has a molecular weight of 578.80 g/mol, XLogP of 6.33, 15 rotatable bonds, 4 hydrogen bond donors, and 4 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-[2-[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propoxy]ethoxy]propan-2-yl]urea is sourced from PubChem (CID 22897577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).