N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide

C21H26ClN2O3+ — CID 8590009

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-26-19-8-5-16(13-20(19)27-2)21(25)23-18-9-11-24(12-10-18)14-15-3-6-17(22)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,23,25)/p+1
InChIKeyRZRUUIPMLPATEQ-UHFFFAOYSA-O
MW389.90 g/mol
LogP2.33
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide (PubChem CID 8590009) has the molecular formula C21H26ClN2O3+ and a molecular weight of 389.90 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
PubChem CID8590009
Molecular FormulaC21H26ClN2O3+
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-26-19-8-5-16(13-20(19)27-2)21(25)23-18-9-11-24(12-10-18)14-15-3-6-17(22)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,23,25)/p+1
InChIKeyRZRUUIPMLPATEQ-UHFFFAOYSA-O
XLogP2.33
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-(4-bromocyclohexyl)-3,4-dimethoxybenzamide
CID 114309034
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide (CID 8590009) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide?
The InChIKey is RZRUUIPMLPATEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O3/c1-26-19-8-5-16(13-20(19)27-2)21(25)23-18-9-11-24(12-10-18)14-15-3-6-17(22)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,23,25)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide has a molecular weight of 389.90 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 8590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).