1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C22H39N5 — CID 111411525

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C22H39N5/c1-22(2,18-26(4)5)17-25-21(23-3)24-15-19-9-11-20(12-10-19)16-27-13-7-6-8-14-27/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyYSCXKTVMWKYBBO-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.93
Rot. Bonds8

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411525) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411525
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C22H39N5/c1-22(2,18-26(4)5)17-25-21(23-3)24-15-19-9-11-20(12-10-19)16-27-13-7-6-8-14-27/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyYSCXKTVMWKYBBO-UHFFFAOYSA-N
XLogP2.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.93
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'}

Analyze 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233403
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
N-methyl-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501648
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111787461
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411525) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YSCXKTVMWKYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-22(2,18-26(4)5)17-25-21(23-3)24-15-19-9-11-20(12-10-19)16-27-13-7-6-8-14-27/h9-12H,6-8,13-18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).