1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea

C21H27ClN2O — CID 108906493

IUPAC1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
SMILESCC(NC(=O)N/C=C/c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O/c1-14(21-11-16-7-17(12-21)9-18(8-16)13-21)24-20(25)23-6-5-15-3-2-4-19(22)10-15/h2-6,10,14,16-18H,7-9,11-13H2,1H3,(H2,23,24,25)/b6-5+
InChIKeyZJGLFSLKICWXGB-AATRIKPKSA-N
MW358.91 g/mol
LogP5.21
Rot. Bonds4

About 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea

1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea (PubChem CID 108906493) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
PubChem CID108906493
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea
SMILESCC(NC(=O)N/C=C/c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O/c1-14(21-11-16-7-17(12-21)9-18(8-16)13-21)24-20(25)23-6-5-15-3-2-4-19(22)10-15/h2-6,10,14,16-18H,7-9,11-13H2,1H3,(H2,23,24,25)/b6-5+
InChIKeyZJGLFSLKICWXGB-AATRIKPKSA-N
XLogP5.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907609
1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108910942
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
2-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoylamino]acetic acid
CID 108906497
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
CID 108906578
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 7319831
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 7929651
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323930
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea (CID 108906493) is 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea is CC(NC(=O)N/C=C/c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea?
The InChIKey is ZJGLFSLKICWXGB-AATRIKPKSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-14(21-11-16-7-17(12-21)9-18(8-16)13-21)24-20(25)23-6-5-15-3-2-4-19(22)10-15/h2-6,10,14,16-18H,7-9,11-13H2,1H3,(H2,23,24,25)/b6-5+.
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea has a molecular weight of 358.91 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[(E)-2-(3-chlorophenyl)ethenyl]urea is sourced from PubChem (CID 108906493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).