2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C23H27IN4O — CID 111597801

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(C)Cc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I
InChIInChI=1S/C23H26N4O.HI/c1-27(2)17-19-13-11-18(12-14-19)16-25-23(24)26-20-7-6-10-22(15-20)28-21-8-4-3-5-9-21;/h3-15H,16-17H2,1-2H3,(H3,24,25,26);1H
InChIKeyMPJWVPCXYIRRIN-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.09
Rot. Bonds7

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111597801) has the molecular formula C23H27IN4O and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111597801
Molecular FormulaC23H27IN4O
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(C)Cc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I
InChIInChI=1S/C23H26N4O.HI/c1-27(2)17-19-13-11-18(12-14-19)16-25-23(24)26-20-7-6-10-22(15-20)28-21-8-4-3-5-9-21;/h3-15H,16-17H2,1-2H3,(H3,24,25,26);1H
InChIKeyMPJWVPCXYIRRIN-UHFFFAOYSA-N
XLogP5.09
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.09
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

2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111599087
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 109394682
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111721761

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111597801) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is CN(C)Cc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is MPJWVPCXYIRRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.HI/c1-27(2)17-19-13-11-18(12-14-19)16-25-23(24)26-20-7-6-10-22(15-20)28-21-8-4-3-5-9-21;/h3-15H,16-17H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111597801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).