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

C20H20ClN5O2 — CID 91310412

IUPAC3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1cccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H20ClN5O2/c1-28-18-7-3-6-16(11-18)25-20(23-9-8-17-12-22-13-24-17)26-19(27)14-4-2-5-15(21)10-14/h2-7,10-13H,8-9H2,1H3,(H,22,24)(H2,23,25,26,27)
InChIKeySPDPTNAGVOEBPN-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.51
Rot. Bonds6

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

3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide (PubChem CID 91310412) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
PubChem CID91310412
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1cccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H20ClN5O2/c1-28-18-7-3-6-16(11-18)25-20(23-9-8-17-12-22-13-24-17)26-19(27)14-4-2-5-15(21)10-14/h2-7,10-13H,8-9H2,1H3,(H,22,24)(H2,23,25,26,27)
InChIKeySPDPTNAGVOEBPN-UHFFFAOYSA-N
XLogP3.51
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.51
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-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
CID 25227130
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-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90854650
2-(1H-imidazol-5-yl)-N-(3-methoxyphenyl)acetamide
CID 110684174
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294562
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90890998

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide (CID 91310412) is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide is COc1cccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The InChIKey is SPDPTNAGVOEBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-28-18-7-3-6-16(11-18)25-20(23-9-8-17-12-22-13-24-17)26-19(27)14-4-2-5-15(21)10-14/h2-7,10-13H,8-9H2,1H3,(H,22,24)(H2,23,25,26,27).
What are the key properties of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide has a molecular weight of 397.87 g/mol, XLogP of 3.51, 6 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-(3-methoxyphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 91310412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).