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

C20H25BrFN5 — CID 111978414

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C20H25BrFN5/c1-14-4-3-5-19(25-14)27-10-8-17(9-11-27)26-20(23-2)24-13-15-6-7-16(21)12-18(15)22/h3-7,12,17H,8-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyDBUJWNIAHJLYQK-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.63
Rot. Bonds4

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

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 111978414) has the molecular formula C20H25BrFN5 and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID111978414
Molecular FormulaC20H25BrFN5
Molecular Weight434.36 g/mol
Exact Mass433.13
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C20H25BrFN5/c1-14-4-3-5-19(25-14)27-10-8-17(9-11-27)26-20(23-2)24-13-15-6-7-16(21)12-18(15)22/h3-7,12,17H,8-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyDBUJWNIAHJLYQK-UHFFFAOYSA-N
XLogP3.63
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.63
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 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 111978414) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is C/N=C(\NCc1ccc(Br)cc1F)NC1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is DBUJWNIAHJLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN5/c1-14-4-3-5-19(25-14)27-10-8-17(9-11-27)26-20(23-2)24-13-15-6-7-16(21)12-18(15)22/h3-7,12,17H,8-11,13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 434.36 g/mol, XLogP of 3.63, 4 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-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111978414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).