4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane

C42H54Br2Cl2N4O2 — CID 159372011

IUPAC4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.ClCCl
InChIInChI=1S/C24H29BrN2O.C17H23BrN2O.CH2Cl2/c1-3-27(4-2)24(28)22-12-10-20(11-13-22)23(25)21-14-16-26(17-15-21)18-19-8-6-5-7-9-19;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;2-1-3/h5-13H,3-4,14-18H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1H2
InChIKeyLJWBAVVQQISRQS-UHFFFAOYSA-N
MW877.63 g/mol
LogP10.65
Rot. Bonds10

About 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane

4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane (PubChem CID 159372011) has the molecular formula C42H54Br2Cl2N4O2 and a molecular weight of 877.63 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane
PubChem CID159372011
Molecular FormulaC42H54Br2Cl2N4O2
Molecular Weight877.63 g/mol
Exact Mass874.20
IUPAC Name4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.ClCCl
InChIInChI=1S/C24H29BrN2O.C17H23BrN2O.CH2Cl2/c1-3-27(4-2)24(28)22-12-10-20(11-13-22)23(25)21-14-16-26(17-15-21)18-19-8-6-5-7-9-19;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;2-1-3/h5-13H,3-4,14-18H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1H2
InChIKeyLJWBAVVQQISRQS-UHFFFAOYSA-N
XLogP10.65
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.63
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 67092079
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 22032720
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
CID 161357160
CID 161357160
N,N-diethyl-4-[phenyl(piperidin-4-ylidene)methyl]benzamide;hydrochloride
CID 76848958
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
N,N-diethyl-4-[(2-phenylmethoxyphenyl)-piperidin-4-ylidenemethyl]benzamide
CID 11293990
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
N,N-diethyl-4-[[2-[(2-phenylacetyl)amino]phenyl]-piperidin-4-ylidenemethyl]benzamide
CID 11431614
4-[1-benzofuran-2-yl(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide
CID 23435896
3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N,N-diethylbenzamide
CID 46056055

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane?
The IUPAC name of 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane (CID 159372011) is 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane.
What is the SMILES notation for 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane?
The canonical SMILES for 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane is CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3ccccc3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.ClCCl.
What is the InChIKey of 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane?
The InChIKey is LJWBAVVQQISRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O.C17H23BrN2O.CH2Cl2/c1-3-27(4-2)24(28)22-12-10-20(11-13-22)23(25)21-14-16-26(17-15-21)18-19-8-6-5-7-9-19;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;2-1-3/h5-13H,3-4,14-18H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1H2.
What are the key properties of 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane?
4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane has a molecular weight of 877.63 g/mol, XLogP of 10.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane is sourced from PubChem (CID 159372011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).