1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

C20H36IN5 — CID 111126386

IUPAC1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C20H35N5.HI/c1-5-21-20(23-17(3)4)22-15-18-9-7-8-10-19(18)16-25-13-11-24(6-2)12-14-25;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLNQMXKKXSUBUMF-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.91
Rot. Bonds7

About 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126386) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126386
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C20H35N5.HI/c1-5-21-20(23-17(3)4)22-15-18-9-7-8-10-19(18)16-25-13-11-24(6-2)12-14-25;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLNQMXKKXSUBUMF-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.91
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-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110964500
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126950
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
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-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127193
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586233
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111374281
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111374280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126386) is 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is LNQMXKKXSUBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-5-21-20(23-17(3)4)22-15-18-9-7-8-10-19(18)16-25-13-11-24(6-2)12-14-25;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).