3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C21H34N4O3 — CID 111631660

IUPAC3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H34N4O3/c1-3-23-21(24-11-6-13-27-16-19-9-5-14-28-19)25-12-10-17-7-4-8-18(15-17)20(26)22-2/h4,7-8,15,19H,3,5-6,9-14,16H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyDFPKQTWDLDQVCJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.73
Rot. Bonds11

About 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631660) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631660
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H34N4O3/c1-3-23-21(24-11-6-13-27-16-19-9-5-14-28-19)25-12-10-17-7-4-8-18(15-17)20(26)22-2/h4,7-8,15,19H,3,5-6,9-14,16H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyDFPKQTWDLDQVCJ-UHFFFAOYSA-N
XLogP1.73
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409645
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
3-[2-[[N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633760
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409588
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840273
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631660) is 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCCOCC1CCCO1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is DFPKQTWDLDQVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-3-23-21(24-11-6-13-27-16-19-9-5-14-28-19)25-12-10-17-7-4-8-18(15-17)20(26)22-2/h4,7-8,15,19H,3,5-6,9-14,16H2,1-2H3,(H,22,26)(H2,23,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 390.53 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).