N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide

C22H35N2O3+ — CID 7451565

IUPACN-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CC[NH+](CC3CCCCC3)CC2)c1OC
InChIInChI=1S/C22H34N2O3/c1-26-20-10-6-9-19(21(20)27-2)22(25)23-15-17-11-13-24(14-12-17)16-18-7-4-3-5-8-18/h6,9-10,17-18H,3-5,7-8,11-16H2,1-2H3,(H,23,25)/p+1
InChIKeySUJSIXMLRUABCL-UHFFFAOYSA-O
MW375.53 g/mol
LogP2.31
Rot. Bonds7

About N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide

N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide (PubChem CID 7451565) has the molecular formula C22H35N2O3+ and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide
PubChem CID7451565
Molecular FormulaC22H35N2O3+
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC NameN-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CC[NH+](CC3CCCCC3)CC2)c1OC
InChIInChI=1S/C22H34N2O3/c1-26-20-10-6-9-19(21(20)27-2)22(25)23-15-17-11-13-24(14-12-17)16-18-7-4-3-5-8-18/h6,9-10,17-18H,3-5,7-8,11-16H2,1-2H3,(H,23,25)/p+1
InChIKeySUJSIXMLRUABCL-UHFFFAOYSA-O
XLogP2.31
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
CID 23723921
3-amino-N-(cyclopentylmethyl)-2-methoxybenzamide
CID 113386375
N-[(2-bromocyclopentyl)methyl]-2,3-dimethoxybenzamide
CID 114313919
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
N-(cyclohexylmethyl)-2,3-dihydroxybenzamide
CID 56679854
2-methoxy-N-[[(1R,3R)-3-[[(2-methoxybenzoyl)amino]methyl]cyclohexyl]methyl]benzamide
CID 7649857
N-[[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]methyl]-2,3-dimethoxybenzamide
CID 25297300
2-bromo-N-(cyclopropylmethyl)-3-methoxybenzamide
CID 172648060
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457
2,3-dimethoxy-N-[[(3R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-3-yl]methyl]benzamide
CID 25374410
N-[(2-cyclopentyloxyphenyl)methyl]-2,3-dimethoxybenzamide
CID 55810457
2,3-dimethoxy-N-[[(3R)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]methyl]benzamide
CID 25303260

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide (CID 7451565) is N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCC2CC[NH+](CC3CCCCC3)CC2)c1OC.
What is the InChIKey of N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide?
The InChIKey is SUJSIXMLRUABCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N2O3/c1-26-20-10-6-9-19(21(20)27-2)22(25)23-15-17-11-13-24(14-12-17)16-18-7-4-3-5-8-18/h6,9-10,17-18H,3-5,7-8,11-16H2,1-2H3,(H,23,25)/p+1.
What are the key properties of N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide?
N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide has a molecular weight of 375.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]methyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 7451565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).