1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea

C33H39N5O3 — CID 4246352

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)c2ccc(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)cc2)c1
InChIInChI=1S/C33H39N5O3/c1-21(2)24-11-9-13-26(19-24)32(5,6)35-30(40)34-28-17-15-23(16-18-28)29(39)37-38-31(41)36-33(7,8)27-14-10-12-25(20-27)22(3)4/h9-20H,1,3H2,2,4-8H3,(H,37,39)(H2,34,35,40)(H2,36,38,41)
InChIKeyGHWFNPJDOSVCHS-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.69
Rot. Bonds8

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea (PubChem CID 4246352) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
PubChem CID4246352
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)c2ccc(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)cc2)c1
InChIInChI=1S/C33H39N5O3/c1-21(2)24-11-9-13-26(19-24)32(5,6)35-30(40)34-28-17-15-23(16-18-28)29(39)37-38-31(41)36-33(7,8)27-14-10-12-25(20-27)22(3)4/h9-20H,1,3H2,2,4-8H3,(H,37,39)(H2,34,35,40)(H2,36,38,41)
InChIKeyGHWFNPJDOSVCHS-UHFFFAOYSA-N
XLogP6.69
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2308142
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 59816790
1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2349676
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
CID 162100882
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(1H-pyrazol-5-yl)urea
CID 112519931

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea (CID 4246352) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)c2ccc(NC(=O)NC(C)(C)c3cccc(C(=C)C)c3)cc2)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea?
The InChIKey is GHWFNPJDOSVCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-21(2)24-11-9-13-26(19-24)32(5,6)35-30(40)34-28-17-15-23(16-18-28)29(39)37-38-31(41)36-33(7,8)27-14-10-12-25(20-27)22(3)4/h9-20H,1,3H2,2,4-8H3,(H,37,39)(H2,34,35,40)(H2,36,38,41).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea has a molecular weight of 553.71 g/mol, XLogP of 6.69, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea is sourced from PubChem (CID 4246352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).