1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C21H26N2O — CID 118001195

IUPAC1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H26N2O/c1-14(2)17-8-7-9-18(13-17)21(5,6)23-20(24)22-19-11-10-15(3)16(4)12-19/h7-13H,1H2,2-6H3,(H2,22,23,24)
InChIKeyHKIXAGGLGRAPBH-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.39
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 118001195) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID118001195
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H26N2O/c1-14(2)17-8-7-9-18(13-17)21(5,6)23-20(24)22-19-11-10-15(3)16(4)12-19/h7-13H,1H2,2-6H3,(H2,22,23,24)
InChIKeyHKIXAGGLGRAPBH-UHFFFAOYSA-N
XLogP5.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
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4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
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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
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
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CID 2312275
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-quinolin-2-ylurea
CID 67473072
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
CID 146637053
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(1H-pyrazol-5-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 118001195) is 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is HKIXAGGLGRAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14(2)17-8-7-9-18(13-17)21(5,6)23-20(24)22-19-11-10-15(3)16(4)12-19/h7-13H,1H2,2-6H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 322.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 118001195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).