1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane

C23H33N5O — CID 144576138

IUPAC1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3n[nH]nc3c2)c1.CC.CC
InChIInChI=1S/C19H21N5O.2C2H6/c1-12(2)13-6-5-7-14(10-13)19(3,4)21-18(25)20-15-8-9-16-17(11-15)23-24-22-16;2*1-2/h5-11H,1H2,2-4H3,(H2,20,21,25)(H,22,23,24);2*1-2H3
InChIKeyPAPZPBGXDRIEHB-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.10
Rot. Bonds4

About 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane

1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane (PubChem CID 144576138) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
PubChem CID144576138
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3n[nH]nc3c2)c1.CC.CC
InChIInChI=1S/C19H21N5O.2C2H6/c1-12(2)13-6-5-7-14(10-13)19(3,4)21-18(25)20-15-8-9-16-17(11-15)23-24-22-16;2*1-2/h5-11H,1H2,2-4H3,(H2,20,21,25)(H,22,23,24);2*1-2H3
InChIKeyPAPZPBGXDRIEHB-UHFFFAOYSA-N
XLogP6.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
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3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
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CID 4246352
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CID 112519931
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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane (CID 144576138) is 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3n[nH]nc3c2)c1.CC.CC.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane?
The InChIKey is PAPZPBGXDRIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.2C2H6/c1-12(2)13-6-5-7-14(10-13)19(3,4)21-18(25)20-15-8-9-16-17(11-15)23-24-22-16;2*1-2/h5-11H,1H2,2-4H3,(H2,20,21,25)(H,22,23,24);2*1-2H3.
What are the key properties of 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane?
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane has a molecular weight of 395.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane is sourced from PubChem (CID 144576138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).