3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C21H38IN5O — CID 111719405

IUPAC3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC.I
InChIInChI=1S/C21H37N5O.HI/c1-5-14-23-20(27)13-16-25-21(22-6-2)24-15-12-18(3)26(4)17-19-10-8-7-9-11-19;/h7-11,18H,5-6,12-17H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyFTYLOOQGIUSXSV-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.99
Rot. Bonds12

About 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111719405) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111719405
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC.I
InChIInChI=1S/C21H37N5O.HI/c1-5-14-23-20(27)13-16-25-21(22-6-2)24-15-12-18(3)26(4)17-19-10-8-7-9-11-19;/h7-11,18H,5-6,12-17H2,1-4H3,(H,23,27)(H2,22,24,25);1H
InChIKeyFTYLOOQGIUSXSV-UHFFFAOYSA-N
XLogP2.99
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
3-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111942750

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111719405) is 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/CCC(C)N(C)Cc1ccccc1)NCC.I.
What is the InChIKey of 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is FTYLOOQGIUSXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-5-14-23-20(27)13-16-25-21(22-6-2)24-15-12-18(3)26(4)17-19-10-8-7-9-11-19;/h7-11,18H,5-6,12-17H2,1-4H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111719405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).