2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide

C12H19ClIN3 — CID 111022759

IUPAC2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(Cl)cc1.I
InChIInChI=1S/C12H18ClN3.HI/c1-3-16(4-2)12(14)15-9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H2,14,15);1H
InChIKeyCIYDWAJYLUIADW-UHFFFAOYSA-N
MW367.66 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111022759) has the molecular formula C12H19ClIN3 and a molecular weight of 367.66 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111022759
Molecular FormulaC12H19ClIN3
Molecular Weight367.66 g/mol
Exact Mass367.03
IUPAC Name2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(Cl)cc1.I
InChIInChI=1S/C12H18ClN3.HI/c1-3-16(4-2)12(14)15-9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H2,14,15);1H
InChIKeyCIYDWAJYLUIADW-UHFFFAOYSA-N
XLogP3.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-ethylguanidine;hydrochloride
CID 24839273
1,1-diethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079756
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048573
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
CID 111100929

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide (CID 111022759) is 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is CIYDWAJYLUIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3.HI/c1-3-16(4-2)12(14)15-9-10-5-7-11(13)8-6-10;/h5-8H,3-4,9H2,1-2H3,(H2,14,15);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 367.66 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111022759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).