N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride

C24H31ClN4 — CID 137053725

IUPACN-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride
SMILESCCc1c(-c2ccc[nH]2)[nH]c(/C=N/C2CCN(Cc3ccccc3)CC2)c1C.Cl
InChIInChI=1S/C24H30N4.ClH/c1-3-21-18(2)23(27-24(21)22-10-7-13-25-22)16-26-20-11-14-28(15-12-20)17-19-8-5-4-6-9-19;/h4-10,13,16,20,25,27H,3,11-12,14-15,17H2,1-2H3;1H/b26-16+;
InChIKeyBDKZLYMFHFYNGD-SAVLHYOGSA-N
MW410.99 g/mol
LogP5.39
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride

N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride (PubChem CID 137053725) has the molecular formula C24H31ClN4 and a molecular weight of 410.99 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride
PubChem CID137053725
Molecular FormulaC24H31ClN4
Molecular Weight410.99 g/mol
Exact Mass410.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride
SMILESCCc1c(-c2ccc[nH]2)[nH]c(/C=N/C2CCN(Cc3ccccc3)CC2)c1C.Cl
InChIInChI=1S/C24H30N4.ClH/c1-3-21-18(2)23(27-24(21)22-10-7-13-25-22)16-26-20-11-14-28(15-12-20)17-19-8-5-4-6-9-19;/h4-10,13,16,20,25,27H,3,11-12,14-15,17H2,1-2H3;1H/b26-16+;
InChIKeyBDKZLYMFHFYNGD-SAVLHYOGSA-N
XLogP5.39
TPSA47.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1415725
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 1418240
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1394458
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-methyl-6-triphenylsilylphenol
CID 136711915
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
N-(1-benzylpiperidin-4-yl)-4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-imine
CID 135810120
N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine
CID 137265337
1-benzyl-4-isothiocyanatopiperidine
CID 11806546
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride (CID 137053725) is N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride is CCc1c(-c2ccc[nH]2)[nH]c(/C=N/C2CCN(Cc3ccccc3)CC2)c1C.Cl.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride?
The InChIKey is BDKZLYMFHFYNGD-SAVLHYOGSA-N. The full InChI is InChI=1S/C24H30N4.ClH/c1-3-21-18(2)23(27-24(21)22-10-7-13-25-22)16-26-20-11-14-28(15-12-20)17-19-8-5-4-6-9-19;/h4-10,13,16,20,25,27H,3,11-12,14-15,17H2,1-2H3;1H/b26-16+;.
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride?
N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride has a molecular weight of 410.99 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride is sourced from PubChem (CID 137053725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).