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

C18H30N4O2 — CID 111224433

IUPACN-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCCOCC)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C18H30N4O2/c1-4-19-18(21-10-7-13-24-5-2)22-12-11-20-17(23)16-9-6-8-15(3)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyNLVYXQGZIQSMMA-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.71
Rot. Bonds10

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

N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111224433) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111224433
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC NameN-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCCOCC)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C18H30N4O2/c1-4-19-18(21-10-7-13-24-5-2)22-12-11-20-17(23)16-9-6-8-15(3)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyNLVYXQGZIQSMMA-UHFFFAOYSA-N
XLogP1.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
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

N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111718600
3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111943998
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111718599
N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111401656
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111352236
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 110992709

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111224433) is N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CCCOCC)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is NLVYXQGZIQSMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-19-18(21-10-7-13-24-5-2)22-12-11-20-17(23)16-9-6-8-15(3)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 334.46 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111224433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).