N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

C26H26N4O — CID 53209676

IUPACN-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H26N4O/c1-18-14-19(2)16-22(15-18)29-26(30-25(31)20-8-4-3-5-9-20)27-13-12-21-17-28-24-11-7-6-10-23(21)24/h3-11,14-17,28H,12-13H2,1-2H3,(H2,27,29,30,31)
InChIKeyGHZXWQQFGNWXDI-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.23
Rot. Bonds5

About N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 53209676) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID53209676
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC NameN-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H26N4O/c1-18-14-19(2)16-22(15-18)29-26(30-25(31)20-8-4-3-5-9-20)27-13-12-21-17-28-24-11-7-6-10-23(21)24/h3-11,14-17,28H,12-13H2,1-2H3,(H2,27,29,30,31)
InChIKeyGHZXWQQFGNWXDI-UHFFFAOYSA-N
XLogP5.23
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282857
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 53209676) is N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is Cc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is GHZXWQQFGNWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18-14-19(2)16-22(15-18)29-26(30-25(31)20-8-4-3-5-9-20)27-13-12-21-17-28-24-11-7-6-10-23(21)24/h3-11,14-17,28H,12-13H2,1-2H3,(H2,27,29,30,31).
What are the key properties of N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 53209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).