4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

C28H27N5O4 — CID 46283152

IUPAC4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H27N5O4/c1-18(34)31-21-8-6-19(7-9-21)27(35)33-28(32-22-10-11-25-26(16-22)37-15-14-36-25)29-13-12-20-17-30-24-5-3-2-4-23(20)24/h2-11,16-17,30H,12-15H2,1H3,(H,31,34)(H2,29,32,33,35)
InChIKeySHXRZDZKWYWBNX-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.34
Rot. Bonds6

About 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46283152) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID46283152
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H27N5O4/c1-18(34)31-21-8-6-19(7-9-21)27(35)33-28(32-22-10-11-25-26(16-22)37-15-14-36-25)29-13-12-20-17-30-24-5-3-2-4-23(20)24/h2-11,16-17,30H,12-15H2,1H3,(H,31,34)(H2,29,32,33,35)
InChIKeySHXRZDZKWYWBNX-UHFFFAOYSA-N
XLogP4.34
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
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-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-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 53209726

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46283152) is 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is CC(=O)Nc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is SHXRZDZKWYWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18(34)31-21-8-6-19(7-9-21)27(35)33-28(32-22-10-11-25-26(16-22)37-15-14-36-25)29-13-12-20-17-30-24-5-3-2-4-23(20)24/h2-11,16-17,30H,12-15H2,1H3,(H,31,34)(H2,29,32,33,35).
What are the key properties of 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46283152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).