N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H34IN5O2 — CID 111650539

IUPACN-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C19H33N5O2.HI/c1-4-20-19(23-13-15-24(2)14-8-16-26-3)22-12-11-21-18(25)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyYAKYBPAOCCMDTR-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.56
Rot. Bonds12

About N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111650539) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111650539
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC NameN-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C19H33N5O2.HI/c1-4-20-19(23-13-15-24(2)14-8-16-26-3)22-12-11-21-18(25)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyYAKYBPAOCCMDTR-UHFFFAOYSA-N
XLogP1.56
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.56
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111652902
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-butyl-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652123
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005538
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005539
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942282

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111650539) is N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is YAKYBPAOCCMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-4-20-19(23-13-15-24(2)14-8-16-26-3)22-12-11-21-18(25)17-9-6-5-7-10-17;/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).