2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

C17H31IN4 — CID 111126426

IUPAC2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NC(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-18-17(20-14(2)3)19-13-7-8-15-9-11-16(12-10-15)21(4)5;/h9-12,14H,6-8,13H2,1-5H3,(H2,18,19,20);1H
InChIKeySZSGXLGZKRPWIN-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126426) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126426
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NC(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-18-17(20-14(2)3)19-13-7-8-15-9-11-16(12-10-15)21(4)5;/h9-12,14H,6-8,13H2,1-5H3,(H2,18,19,20);1H
InChIKeySZSGXLGZKRPWIN-UHFFFAOYSA-N
XLogP3.27
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.27
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925979
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111834620
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922197
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125603
N-[4-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111127381
2-[[4-(dimethylamino)phenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110913807
2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067831
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127142
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111126426) is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCCc1ccc(N(C)C)cc1)NC(C)C.I.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is SZSGXLGZKRPWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-6-18-17(20-14(2)3)19-13-7-8-15-9-11-16(12-10-15)21(4)5;/h9-12,14H,6-8,13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).