2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C22H39N5 — CID 111370453

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCCN1CCCCC1C
InChIInChI=1S/C22H39N5/c1-5-23-22(24-14-10-16-27-15-9-8-11-19(27)2)25-17-20-12-6-7-13-21(20)18-26(3)4/h6-7,12-13,19H,5,8-11,14-18H2,1-4H3,(H2,23,24,25)
InChIKeySZDVXEAWRKIWCX-UHFFFAOYSA-N
MW373.59 g/mol
LogP3.07
Rot. Bonds9

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111370453) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111370453
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCCN1CCCCC1C
InChIInChI=1S/C22H39N5/c1-5-23-22(24-14-10-16-27-15-9-8-11-19(27)2)25-17-20-12-6-7-13-21(20)18-26(3)4/h6-7,12-13,19H,5,8-11,14-18H2,1-4H3,(H2,23,24,25)
InChIKeySZDVXEAWRKIWCX-UHFFFAOYSA-N
XLogP3.07
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370938
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111370871
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111767263
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371321
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797034
1-cyclopropyl-3-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110989525
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111370453) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1CN(C)C)NCCCN1CCCCC1C.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is SZDVXEAWRKIWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-5-23-22(24-14-10-16-27-15-9-8-11-19(27)2)25-17-20-12-6-7-13-21(20)18-26(3)4/h6-7,12-13,19H,5,8-11,14-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 373.59 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111370453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).