1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C18H29IN4 — CID 110944967

IUPAC1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(C)[nH]c2ccccc12)NC(C)CC.I
InChIInChI=1S/C18H28N4.HI/c1-5-13(3)21-18(19-6-2)20-12-11-15-14(4)22-17-10-8-7-9-16(15)17;/h7-10,13,22H,5-6,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyXBHVCWLDUVIPLQ-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.99
Rot. Bonds6

About 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 110944967) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID110944967
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(C)[nH]c2ccccc12)NC(C)CC.I
InChIInChI=1S/C18H28N4.HI/c1-5-13(3)21-18(19-6-2)20-12-11-15-14(4)22-17-10-8-7-9-16(15)17;/h7-10,13,22H,5-6,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyXBHVCWLDUVIPLQ-UHFFFAOYSA-N
XLogP3.99
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

1-ethyl-2-(2-methoxyethyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110941363
3-[2-[[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670171
ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164580
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111237051
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111716540
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111095471
1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545496
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110999155
N'-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111095535

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 110944967) is 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1c(C)[nH]c2ccccc12)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XBHVCWLDUVIPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-5-13(3)21-18(19-6-2)20-12-11-15-14(4)22-17-10-8-7-9-16(15)17;/h7-10,13,22H,5-6,11-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110944967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).