2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

C21H27BrFN5 — CID 111978418

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H27BrFN5/c1-3-24-21(25-14-16-7-8-17(22)13-19(16)23)27-18-9-11-28(12-10-18)20-6-4-5-15(2)26-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H2,24,25,27)
InChIKeySZWXKWYGCBKIKJ-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.02
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 111978418) has the molecular formula C21H27BrFN5 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID111978418
Molecular FormulaC21H27BrFN5
Molecular Weight448.38 g/mol
Exact Mass447.14
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H27BrFN5/c1-3-24-21(25-14-16-7-8-17(22)13-19(16)23)27-18-9-11-28(12-10-18)20-6-4-5-15(2)26-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H2,24,25,27)
InChIKeySZWXKWYGCBKIKJ-UHFFFAOYSA-N
XLogP4.02
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.02
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

AS1535907
CID 10200069
N-(4-bromobenzyl)-6-methylpyridin-2-amine
CID 975979
4-[2-[[2-(4-Bromo-2,5-difluorophenyl)-6-methyl-4-pyrimidinyl]amino]ethyl]-2(1H)-pyridinone
CID 10319993
1-{3-[(4-Bromo-benzyl)-pyridin-2-yl-amino]-propyl}-3-[3-(pyridin-2-ylamino)-propyl]-thiourea
CID 10815650
2-(4-bromophenyl)-6-methyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23650197
AS-1669058 free base
CID 46869045
2-(4-bromophenyl)-6-methyl-N-(2-methylpropyl)pyrimidin-4-amine
CID 57393996
2-(4-bromophenyl)-6-methyl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 57393997
5-bromo-N-[4-(diethylamino)benzyl]-2-pyridinamine
CID 975753
2-N-(4-bromophenyl)-4-N,6-dimethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 44530804
2-N-(1-benzylpiperidin-4-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 46225982
2-(4-bromo-3-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
CID 66553968

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 111978418) is 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is SZWXKWYGCBKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFN5/c1-3-24-21(25-14-16-7-8-17(22)13-19(16)23)27-18-9-11-28(12-10-18)20-6-4-5-15(2)26-20/h4-8,13,18H,3,9-12,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 448.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111978418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).