2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide

C22H33IN4 — CID 111343426

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C22H32N4.HI/c1-5-23-22(24-15-18(2)21-12-7-6-8-13-21)25-16-19-10-9-11-20(14-19)17-26(3)4;/h6-14,18H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyRGTIZJUWZWBBCS-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.22
Rot. Bonds8

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111343426) has the molecular formula C22H33IN4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111343426
Molecular FormulaC22H33IN4
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C22H32N4.HI/c1-5-23-22(24-15-18(2)21-12-7-6-8-13-21)25-16-19-10-9-11-20(14-19)17-26(3)4;/h6-14,18H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyRGTIZJUWZWBBCS-UHFFFAOYSA-N
XLogP4.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342357
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891714
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111342464
N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111342614
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342406
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342213
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342919
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111343426) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is RGTIZJUWZWBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4.HI/c1-5-23-22(24-15-18(2)21-12-7-6-8-13-21)25-16-19-10-9-11-20(14-19)17-26(3)4;/h6-14,18H,5,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111343426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).