1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C22H41IN6 — CID 111330779

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C22H40N6.HI/c1-5-23-22(24-11-15-27-14-8-13-26(4)17-18-27)25-12-16-28(6-2)21-10-7-9-20(3)19-21;/h7,9-10,19H,5-6,8,11-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyGZUJFXCFNPIFHY-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.63
Rot. Bonds9

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111330779) has the molecular formula C22H41IN6 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111330779
Molecular FormulaC22H41IN6
Molecular Weight516.52 g/mol
Exact Mass516.24
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C22H40N6.HI/c1-5-23-22(24-11-15-27-14-8-13-26(4)17-18-27)25-12-16-28(6-2)21-10-7-9-20(3)19-21;/h7,9-10,19H,5-6,8,11-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyGZUJFXCFNPIFHY-UHFFFAOYSA-N
XLogP2.63
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111330888
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111330906
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
CID 111330410
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111330421
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111330623
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111330779) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GZUJFXCFNPIFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6.HI/c1-5-23-22(24-11-15-27-14-8-13-26(4)17-18-27)25-12-16-28(6-2)21-10-7-9-20(3)19-21;/h7,9-10,19H,5-6,8,11-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 516.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111330779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).