2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

C17H27IN4 — CID 111791998

IUPAC2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NC(C)C.I
InChIInChI=1S/C17H26N4.HI/c1-4-18-17(20-14(2)3)19-13-15-7-9-16(10-8-15)21-11-5-6-12-21;/h5-10,14H,4,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyURGKZTQZUWCDMX-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.14
Rot. Bonds5

About 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111791998) has the molecular formula C17H27IN4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111791998
Molecular FormulaC17H27IN4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NC(C)C.I
InChIInChI=1S/C17H26N4.HI/c1-4-18-17(20-14(2)3)19-13-15-7-9-16(10-8-15)21-11-5-6-12-21;/h5-10,14H,4,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyURGKZTQZUWCDMX-UHFFFAOYSA-N
XLogP3.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111790766
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110945664

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111791998) is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NC(C)C.I.
What is the InChIKey of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is URGKZTQZUWCDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.HI/c1-4-18-17(20-14(2)3)19-13-15-7-9-16(10-8-15)21-11-5-6-12-21;/h5-10,14H,4,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 414.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111791998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).