N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide

C20H34N4O2 — CID 111717016

IUPACN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1ccccc1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(23-13-12-18(16(3)4)26-6-2)24-15-14-22-19(25)17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyICCYVTBNFKAPNF-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.42
Rot. Bonds11

About N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide

N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111717016) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111717016
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC NameN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1ccccc1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(23-13-12-18(16(3)4)26-6-2)24-15-14-22-19(25)17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyICCYVTBNFKAPNF-UHFFFAOYSA-N
XLogP2.42
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.42
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-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111718600
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111718599
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718117
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111718316
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111717902
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111717382

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide (CID 111717016) is N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ICCYVTBNFKAPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-21-20(23-13-12-18(16(3)4)26-6-2)24-15-14-22-19(25)17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 362.52 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111717016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).