3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide

C23H26ClN5O — CID 91167524

IUPAC3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide
SMILESCCc1cccc(CC)c1N/C(=N/CCc1cnc[nH]1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN5O/c1-3-16-7-5-8-17(4-2)21(16)28-23(26-12-11-20-14-25-15-27-20)29-22(30)18-9-6-10-19(24)13-18/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,27)(H2,26,28,29,30)
InChIKeyQWFFOCDTSYKHPK-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.63
Rot. Bonds7

About 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide

3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 91167524) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide
PubChem CID91167524
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide
SMILESCCc1cccc(CC)c1N/C(=N/CCc1cnc[nH]1)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN5O/c1-3-16-7-5-8-17(4-2)21(16)28-23(26-12-11-20-14-25-15-27-20)29-22(30)18-9-6-10-19(24)13-18/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,27)(H2,26,28,29,30)
InChIKeyQWFFOCDTSYKHPK-UHFFFAOYSA-N
XLogP4.63
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.63
H-Bond Donors ≤ 53
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

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-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
CID 25227130
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
N-(2,6-diethylphenyl)-2-(1H-imidazol-5-yl)acetamide
CID 110684155
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90854650
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90890998
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
N-(2,6-diethylphenyl)-1H-imidazole-5-carboxamide
CID 110684342

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide (CID 91167524) is 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide is CCc1cccc(CC)c1N/C(=N/CCc1cnc[nH]1)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is QWFFOCDTSYKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-3-16-7-5-8-17(4-2)21(16)28-23(26-12-11-20-14-25-15-27-20)29-22(30)18-9-6-10-19(24)13-18/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,27)(H2,26,28,29,30).
What are the key properties of 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide?
3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 423.95 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 91167524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).