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

C20H36IN5 — CID 111019234

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(N(C)C)cc2)NCC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-13-25-14-11-18(12-15-25)23-20(21-6-2)22-16-17-7-9-19(10-8-17)24(3)4;/h7-10,18H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyTUSWAHNTMJSRRZ-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.30
Rot. Bonds7

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

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019234) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111019234
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(N(C)C)cc2)NCC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-13-25-14-11-18(12-15-25)23-20(21-6-2)22-16-17-7-9-19(10-8-17)24(3)4;/h7-10,18H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyTUSWAHNTMJSRRZ-UHFFFAOYSA-N
XLogP3.30
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.30
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

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827153
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017072
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111019020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019234) is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(N(C)C)cc2)NCC)CC1.I.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is TUSWAHNTMJSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-5-13-25-14-11-18(12-15-25)23-20(21-6-2)22-16-17-7-9-19(10-8-17)24(3)4;/h7-10,18H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).