1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide

C21H38IN5 — CID 111011272

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCC(C1CC1)N(C)C)c1ccccc1.I
InChIInChI=1S/C21H37N5.HI/c1-6-26(7-2)20(17-11-9-8-10-12-17)16-24-21(22-3)23-15-19(25(4)5)18-13-14-18;/h8-12,18-20H,6-7,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyMNKVIAJNRSZPDO-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.19
Rot. Bonds10

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111011272) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
PubChem CID111011272
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCC(C1CC1)N(C)C)c1ccccc1.I
InChIInChI=1S/C21H37N5.HI/c1-6-26(7-2)20(17-11-9-8-10-12-17)16-24-21(22-3)23-15-19(25(4)5)18-13-14-18;/h8-12,18-20H,6-7,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyMNKVIAJNRSZPDO-UHFFFAOYSA-N
XLogP3.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.19
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'}

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Related Compounds

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198653
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111010682
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide (CID 111011272) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCC(C1CC1)N(C)C)c1ccccc1.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MNKVIAJNRSZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-6-26(7-2)20(17-11-9-8-10-12-17)16-24-21(22-3)23-15-19(25(4)5)18-13-14-18;/h8-12,18-20H,6-7,13-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).