3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H31N5O — CID 111632801

IUPAC3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCCNc1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H31N5O/c1-3-24-22(26-15-8-14-25-20-11-5-4-6-12-20)27-16-13-18-9-7-10-19(17-18)21(28)23-2/h4-7,9-12,17,25H,3,8,13-16H2,1-2H3,(H,23,28)(H2,24,26,27)
InChIKeyALQWHOKVBONXNL-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.65
Rot. Bonds10

About 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632801) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632801
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCCNc1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H31N5O/c1-3-24-22(26-15-8-14-25-20-11-5-4-6-12-20)27-16-13-18-9-7-10-19(17-18)21(28)23-2/h4-7,9-12,17,25H,3,8,13-16H2,1-2H3,(H,23,28)(H2,24,26,27)
InChIKeyALQWHOKVBONXNL-UHFFFAOYSA-N
XLogP2.65
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633933
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631941
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632801) is 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCCNc1ccccc1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is ALQWHOKVBONXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-24-22(26-15-8-14-25-20-11-5-4-6-12-20)27-16-13-18-9-7-10-19(17-18)21(28)23-2/h4-7,9-12,17,25H,3,8,13-16H2,1-2H3,(H,23,28)(H2,24,26,27).
What are the key properties of 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 381.52 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).