5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide

C23H27BrCl2N4O — CID 144721679

IUPAC5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C23H27BrCl2N4O/c1-23(4-6-29(7-5-23)12-15-8-17(25)10-18(26)9-15)14-31-20-11-21(27)30(22(24)28)13-19(20)16-2-3-16/h8-11,13,16,27-28H,2-7,12,14H2,1H3/b27-21+,28-22+
InChIKeyIPPLAUTVWMBHAX-GPAWKIAZSA-N
MW526.31 g/mol
LogP6.01
Rot. Bonds6

About 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721679) has the molecular formula C23H27BrCl2N4O and a molecular weight of 526.31 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
PubChem CID144721679
Molecular FormulaC23H27BrCl2N4O
Molecular Weight526.31 g/mol
Exact Mass524.07
IUPAC Name5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H]
InChIInChI=1S/C23H27BrCl2N4O/c1-23(4-6-29(7-5-23)12-15-8-17(25)10-18(26)9-15)14-31-20-11-21(27)30(22(24)28)13-19(20)16-2-3-16/h8-11,13,16,27-28H,2-7,12,14H2,1H3/b27-21+,28-22+
InChIKeyIPPLAUTVWMBHAX-GPAWKIAZSA-N
XLogP6.01
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(1-benzyl-4-methylpiperidin-4-yl)methoxy]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
CID 144721716
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
CID 144721652
5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721738
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
CID 144721651
4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721707
[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
CID 144996034
3-bromo-6-cyclopropyl-7-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridine
CID 90455778
4-tert-butyl-1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidine
CID 118657687
5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide
CID 123750632
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
CID 144721619

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide (CID 144721679) is 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
The InChIKey is IPPLAUTVWMBHAX-GPAWKIAZSA-N. The full InChI is InChI=1S/C23H27BrCl2N4O/c1-23(4-6-29(7-5-23)12-15-8-17(25)10-18(26)9-15)14-31-20-11-21(27)30(22(24)28)13-19(20)16-2-3-16/h8-11,13,16,27-28H,2-7,12,14H2,1H3/b27-21+,28-22+.
What are the key properties of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide?
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 526.31 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).