1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

C12H22N4 — CID 119140084

IUPAC1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccn1C)NC(C)(C)C
InChIInChI=1S/C12H22N4/c1-12(2,3)15-11(13-4)14-9-10-7-6-8-16(10)5/h6-8H,9H2,1-5H3,(H2,13,14,15)
InChIKeyNVZPSQVKKLTWKO-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.49
Rot. Bonds2

About 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (PubChem CID 119140084) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
PubChem CID119140084
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccn1C)NC(C)(C)C
InChIInChI=1S/C12H22N4/c1-12(2,3)15-11(13-4)14-9-10-7-6-8-16(10)5/h6-8H,9H2,1-5H3,(H2,13,14,15)
InChIKeyNVZPSQVKKLTWKO-UHFFFAOYSA-N
XLogP1.49
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.49
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

1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119140036
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 119140092
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119140035
2-methyl-2-(methylamino)-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 106416600
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 119155049
1-tert-butyl-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylguanidine
CID 119116119
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964518
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119154886
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 86778779
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (CID 119140084) is 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine is C/N=C(/NCc1cccn1C)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The InChIKey is NVZPSQVKKLTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-12(2,3)15-11(13-4)14-9-10-7-6-8-16(10)5/h6-8H,9H2,1-5H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
1-tert-butyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine has a molecular weight of 222.34 g/mol, XLogP of 1.49, 2 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-[(1-methylpyrrol-2-yl)methyl]guanidine is sourced from PubChem (CID 119140084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).