1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H31IN4O3 — CID 111377990

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-22-21(23-13-15-8-7-9-17(10-15)25(2)3)24-14-16-11-18(26-4)20(28-6)19(12-16)27-5;/h7-12H,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyKFCRAPQLTFFBPI-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.26
Rot. Bonds8

About 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377990) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377990
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-22-21(23-13-15-8-7-9-17(10-15)25(2)3)24-14-16-11-18(26-4)20(28-6)19(12-16)27-5;/h7-12H,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyKFCRAPQLTFFBPI-UHFFFAOYSA-N
XLogP3.26
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218257
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377092
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
2-methyl-1-(2-naphthalen-1-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376687
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377990) is 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(N(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KFCRAPQLTFFBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-22-21(23-13-15-8-7-9-17(10-15)25(2)3)24-14-16-11-18(26-4)20(28-6)19(12-16)27-5;/h7-12H,13-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).