N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C19H34IN5O — CID 111719165

IUPACN-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCNC(C)=O.I
InChIInChI=1S/C19H33N5O.HI/c1-5-20-19(23-14-13-21-17(3)25)22-12-11-16(2)24(4)15-18-9-7-6-8-10-18;/h6-10,16H,5,11-15H2,1-4H3,(H,21,25)(H2,20,22,23);1H
InChIKeyHKUCDUBWKXLONU-UHFFFAOYSA-N
MW475.42 g/mol
LogP2.21
Rot. Bonds10

About N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111719165) has the molecular formula C19H34IN5O and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111719165
Molecular FormulaC19H34IN5O
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC NameN-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCNC(C)=O.I
InChIInChI=1S/C19H33N5O.HI/c1-5-20-19(23-14-13-21-17(3)25)22-12-11-16(2)24(4)15-18-9-7-6-8-10-18;/h6-10,16H,5,11-15H2,1-4H3,(H,21,25)(H2,20,22,23);1H
InChIKeyHKUCDUBWKXLONU-UHFFFAOYSA-N
XLogP2.21
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 52.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
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
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 111719144
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111719165) is N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is HKUCDUBWKXLONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.HI/c1-5-20-19(23-14-13-21-17(3)25)22-12-11-16(2)24(4)15-18-9-7-6-8-10-18;/h6-10,16H,5,11-15H2,1-4H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 2.21, 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-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111719165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).