1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C20H34N4 — CID 110967390

IUPAC1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCC(C)CC1)NC(C)(C)C
InChIInChI=1S/C20H34N4/c1-16-10-12-24(13-11-16)15-18-9-7-6-8-17(18)14-22-19(21-5)23-20(2,3)4/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyPSCIUPNDASGGRA-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.38
Rot. Bonds4

About 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 110967390) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID110967390
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCC(C)CC1)NC(C)(C)C
InChIInChI=1S/C20H34N4/c1-16-10-12-24(13-11-16)15-18-9-7-6-8-17(18)14-22-19(21-5)23-20(2,3)4/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyPSCIUPNDASGGRA-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]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-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186
1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967388
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
1-butan-2-yl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110946273
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915687
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873879
2-amino-2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 119845143

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 110967390) is 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CN1CCC(C)CC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is PSCIUPNDASGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-16-10-12-24(13-11-16)15-18-9-7-6-8-17(18)14-22-19(21-5)23-20(2,3)4/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 330.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110967390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).