1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H33BrN4 — CID 111319402

IUPAC1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC1(c2ccc(Br)cc2)CCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33BrN4/c1-16(2)26-13-9-19(10-14-26)25-20(23-3)24-15-21(11-4-12-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H2,23,24,25)
InChIKeyAAYYXBYLDLFHBB-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.91
Rot. Bonds5

About 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319402) has the molecular formula C21H33BrN4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319402
Molecular FormulaC21H33BrN4
Molecular Weight421.43 g/mol
Exact Mass420.19
IUPAC Name1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC1(c2ccc(Br)cc2)CCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33BrN4/c1-16(2)26-13-9-19(10-14-26)25-20(23-3)24-15-21(11-4-12-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H2,23,24,25)
InChIKeyAAYYXBYLDLFHBB-UHFFFAOYSA-N
XLogP3.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.91
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

2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317533
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319402) is 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCC1(c2ccc(Br)cc2)CCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is AAYYXBYLDLFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4/c1-16(2)26-13-9-19(10-14-26)25-20(23-3)24-15-21(11-4-12-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 421.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).