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

C20H34N4 — CID 110964107

IUPAC1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)NC(C)(C)C
InChIInChI=1S/C20H34N4/c1-16-7-6-12-24(14-16)15-18-10-8-17(9-11-18)13-22-19(21-5)23-20(2,3)4/h8-11,16H,6-7,12-15H2,1-5H3,(H2,21,22,23)
InChIKeyIWXIYEGNYAKQEM-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.38
Rot. Bonds4

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

1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 110964107) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID110964107
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)NC(C)(C)C
InChIInChI=1S/C20H34N4/c1-16-7-6-12-24(14-16)15-18-10-8-17(9-11-18)13-22-19(21-5)23-20(2,3)4/h8-11,16H,6-7,12-15H2,1-5H3,(H2,21,22,23)
InChIKeyIWXIYEGNYAKQEM-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'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384504
1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 51116821
1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967388
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979551
1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967396
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
4-ethoxy-N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111959067
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 60556525
2-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346515
1-amino-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845495

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 110964107) is 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is IWXIYEGNYAKQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-16-7-6-12-24(14-16)15-18-10-8-17(9-11-18)13-22-19(21-5)23-20(2,3)4/h8-11,16H,6-7,12-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-tert-butyl-2-methyl-3-[[4-[(3-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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110964107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).