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

C19H34IN5 — CID 111019232

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(N(C)C)cc2)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-6-8-18(9-7-16)23(3)4;/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyYXGJFUNITLAQEX-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.91
Rot. Bonds6

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

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019232) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111019232
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(N(C)C)cc2)CC1.I
InChIInChI=1S/C19H33N5.HI/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-6-8-18(9-7-16)23(3)4;/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyYXGJFUNITLAQEX-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111833086
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791587
N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019232) is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccc(N(C)C)cc2)CC1.I.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is YXGJFUNITLAQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-6-8-18(9-7-16)23(3)4;/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).