N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide

C22H26N2O3 — CID 40819163

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c25-22(23-14-19-16-26-20-6-2-3-7-21(20)27-19)18-10-8-17(9-11-18)15-24-12-4-1-5-13-24/h2-3,6-11,19H,1,4-5,12-16H2,(H,23,25)/t19-/m0/s1
InChIKeyPHPMXWCPWWPTJD-IBGZPJMESA-N
MW366.46 g/mol
LogP3.24
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 40819163) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
PubChem CID40819163
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c25-22(23-14-19-16-26-20-6-2-3-7-21(20)27-19)18-10-8-17(9-11-18)15-24-12-4-1-5-13-24/h2-3,6-11,19H,1,4-5,12-16H2,(H,23,25)/t19-/m0/s1
InChIKeyPHPMXWCPWWPTJD-IBGZPJMESA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38449215
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
1-[(3,4-dichlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250707
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72837823
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide (CID 40819163) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is PHPMXWCPWWPTJD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(23-14-19-16-26-20-6-2-3-7-21(20)27-19)18-10-8-17(9-11-18)15-24-12-4-1-5-13-24/h2-3,6-11,19H,1,4-5,12-16H2,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 366.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 40819163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).