1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

C19H30BrFN4O — CID 111978544

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C19H30BrFN4O/c1-14(2)26-11-10-25-8-6-17(7-9-25)24-19(22-3)23-13-15-4-5-16(20)12-18(15)21/h4-5,12,14,17H,6-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyOAVMJHZMQSVPMH-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.14
Rot. Bonds7

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (PubChem CID 111978544) has the molecular formula C19H30BrFN4O and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
PubChem CID111978544
Molecular FormulaC19H30BrFN4O
Molecular Weight429.38 g/mol
Exact Mass428.16
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CCOC(C)C)CC1
InChIInChI=1S/C19H30BrFN4O/c1-14(2)26-11-10-25-8-6-17(7-9-25)24-19(22-3)23-13-15-4-5-16(20)12-18(15)21/h4-5,12,14,17H,6-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyOAVMJHZMQSVPMH-UHFFFAOYSA-N
XLogP3.14
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.14
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'}

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978183
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111998230
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018125
2,2-dimethyl-N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111998640
2-methyl-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997080
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine (CID 111978544) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is C/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CCOC(C)C)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
The InChIKey is OAVMJHZMQSVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrFN4O/c1-14(2)26-11-10-25-8-6-17(7-9-25)24-19(22-3)23-13-15-4-5-16(20)12-18(15)21/h4-5,12,14,17H,6-11,13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine has a molecular weight of 429.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111978544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).