[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride

C18H26ClN3O2 — CID 70533030

IUPAC[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride
SMILESCOc1ccc(C=C/C(=N/C2CCC(C)CC2)NC(N)=O)cc1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-13-3-8-15(9-4-13)20-17(21-18(19)22)12-7-14-5-10-16(23-2)11-6-14;/h5-7,10-13,15H,3-4,8-9H2,1-2H3,(H3,19,20,21,22);1H
InChIKeySXGXORBQCUGQFM-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.78
Rot. Bonds4

About [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride

[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride (PubChem CID 70533030) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride.

Molecular Properties

Compound Name[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride
PubChem CID70533030
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride
SMILESCOc1ccc(C=C/C(=N/C2CCC(C)CC2)NC(N)=O)cc1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-13-3-8-15(9-4-13)20-17(21-18(19)22)12-7-14-5-10-16(23-2)11-6-14;/h5-7,10-13,15H,3-4,8-9H2,1-2H3,(H3,19,20,21,22);1H
InChIKeySXGXORBQCUGQFM-UHFFFAOYSA-N
XLogP3.78
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18160171

Frequently Asked Questions

What is the IUPAC name of [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride?
The IUPAC name of [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride (CID 70533030) is [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride.
What is the SMILES notation for [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride?
The canonical SMILES for [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride is COc1ccc(C=C/C(=N/C2CCC(C)CC2)NC(N)=O)cc1.Cl.
What is the InChIKey of [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride?
The InChIKey is SXGXORBQCUGQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-13-3-8-15(9-4-13)20-17(21-18(19)22)12-7-14-5-10-16(23-2)11-6-14;/h5-7,10-13,15H,3-4,8-9H2,1-2H3,(H3,19,20,21,22);1H.
What are the key properties of [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride?
[C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[2-(4-methoxyphenyl)ethenyl]-N-(4-methylcyclohexyl)carbonimidoyl]urea;hydrochloride is sourced from PubChem (CID 70533030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).