2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C21H36IN5 — CID 111191801

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCc1ccccn1)C(C)C.I
InChIInChI=1S/C21H35N5.HI/c1-6-15-26(16-7-2)20(18(4)5)17-25-21(22-8-3)24-14-12-19-11-9-10-13-23-19;/h6-7,9-11,13,18,20H,1-2,8,12,14-17H2,3-5H3,(H2,22,24,25);1H
InChIKeyLNEZGUWKBDTPKI-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.50
Rot. Bonds12

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191801) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111191801
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCc1ccccn1)C(C)C.I
InChIInChI=1S/C21H35N5.HI/c1-6-15-26(16-7-2)20(18(4)5)17-25-21(22-8-3)24-14-12-19-11-9-10-13-23-19;/h6-7,9-11,13,18,20H,1-2,8,12,14-17H2,3-5H3,(H2,22,24,25);1H
InChIKeyLNEZGUWKBDTPKI-UHFFFAOYSA-N
XLogP3.50
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669677
2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193074
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110974598
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111621510
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193491
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111511999
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192733
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191801) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C=CCN(CC=C)C(C/N=C(\NCC)NCCc1ccccn1)C(C)C.I.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LNEZGUWKBDTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-6-15-26(16-7-2)20(18(4)5)17-25-21(22-8-3)24-14-12-19-11-9-10-13-23-19;/h6-7,9-11,13,18,20H,1-2,8,12,14-17H2,3-5H3,(H2,22,24,25);1H.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).