1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea

C16H20BrN3O — CID 2354541

IUPAC1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H20BrN3O/c17-14(11-13-7-3-1-4-8-13)12-18-20-16(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H2,19,20,21)/b14-11+,18-12?
InChIKeyXKHDFIMXKSAKST-LIVPTCIVSA-N
MW350.26 g/mol
LogP4.04
Rot. Bonds4

About 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea

1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea (PubChem CID 2354541) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea
PubChem CID2354541
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H20BrN3O/c17-14(11-13-7-3-1-4-8-13)12-18-20-16(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H2,19,20,21)/b14-11+,18-12?
InChIKeyXKHDFIMXKSAKST-LIVPTCIVSA-N
XLogP4.04
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-hydroxybenzamide
CID 5333947
(1S)-N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
CID 129440795
1-N-[(2-bromo-3-phenylprop-2-enylidene)amino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 123764142
1-cyclohexyl-3-(pyridin-4-ylmethylideneamino)urea
CID 2407544
N-cyclohexyl-2,3-diphenylprop-2-enamide
CID 5060325
(Z)-N-cyclohexyl-2,3-diphenylprop-2-enamide
CID 6260559
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 84858367
N-cyclopropyl-N'-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]oxamide
CID 9352240
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
1-cyclohexyl-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]urea
CID 6904466

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea?
The IUPAC name of 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea (CID 2354541) is 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea.
What is the SMILES notation for 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea?
The canonical SMILES for 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea is O=C(NN=C/C(Br)=C\c1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea?
The InChIKey is XKHDFIMXKSAKST-LIVPTCIVSA-N. The full InChI is InChI=1S/C16H20BrN3O/c17-14(11-13-7-3-1-4-8-13)12-18-20-16(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H2,19,20,21)/b14-11+,18-12?.
What are the key properties of 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea?
1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea has a molecular weight of 350.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-cyclohexylurea is sourced from PubChem (CID 2354541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).