3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide

C26H24ClN5O2 — CID 25227130

IUPAC3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
SMILESCOc1ccc(-c2ccc(N/C(=N/CCc3cnc[nH]3)NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H24ClN5O2/c1-34-24-11-7-19(8-12-24)18-5-9-22(10-6-18)31-26(29-14-13-23-16-28-17-30-23)32-25(33)20-3-2-4-21(27)15-20/h2-12,15-17H,13-14H2,1H3,(H,28,30)(H2,29,31,32,33)
InChIKeyYXODJVBPRXQXMC-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.18
Rot. Bonds7

About 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide

3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide (PubChem CID 25227130) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
PubChem CID25227130
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
SMILESCOc1ccc(-c2ccc(N/C(=N/CCc3cnc[nH]3)NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H24ClN5O2/c1-34-24-11-7-19(8-12-24)18-5-9-22(10-6-18)31-26(29-14-13-23-16-28-17-30-23)32-25(33)20-3-2-4-21(27)15-20/h2-12,15-17H,13-14H2,1H3,(H,28,30)(H2,29,31,32,33)
InChIKeyYXODJVBPRXQXMC-UHFFFAOYSA-N
XLogP5.18
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 91310412
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide
CID 90919495
3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide
CID 91167524
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90890998
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90854650
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17089228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide (CID 25227130) is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide is COc1ccc(-c2ccc(N/C(=N/CCc3cnc[nH]3)NC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide?
The InChIKey is YXODJVBPRXQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-34-24-11-7-19(8-12-24)18-5-9-22(10-6-18)31-26(29-14-13-23-16-28-17-30-23)32-25(33)20-3-2-4-21(27)15-20/h2-12,15-17H,13-14H2,1H3,(H,28,30)(H2,29,31,32,33).
What are the key properties of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide?
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide has a molecular weight of 473.96 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 25227130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).