1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C21H38IN5 — CID 110964500

IUPAC1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)(C)C.I
InChIInChI=1S/C21H37N5.HI/c1-6-22-20(24-21(3,4)5)23-16-18-10-8-9-11-19(18)17-26-14-12-25(7-2)13-15-26;/h8-11H,6-7,12-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyKJWOLVNIIDCUQJ-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.30
Rot. Bonds6

About 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110964500) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110964500
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)(C)C.I
InChIInChI=1S/C21H37N5.HI/c1-6-22-20(24-21(3,4)5)23-16-18-10-8-9-11-19(18)17-26-14-12-25(7-2)13-15-26;/h8-11H,6-7,12-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyKJWOLVNIIDCUQJ-UHFFFAOYSA-N
XLogP3.30
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.30
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-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126386
N-tert-butyl-2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384871
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 110966760
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110964500) is 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KJWOLVNIIDCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-6-22-20(24-21(3,4)5)23-16-18-10-8-9-11-19(18)17-26-14-12-25(7-2)13-15-26;/h8-11H,6-7,12-17H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).