N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide

C22H26N2O5 — CID 42457132

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-26-18-7-6-16(12-20(18)27-2)22(25)23-13-17(24-9-3-4-10-24)15-5-8-19-21(11-15)29-14-28-19/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyNOYYYJKJECIXSD-QGZVFWFLSA-N
MW398.46 g/mol
LogP3.00
Rot. Bonds7

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide (PubChem CID 42457132) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
PubChem CID42457132
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-26-18-7-6-16(12-20(18)27-2)22(25)23-13-17(24-9-3-4-10-24)15-5-8-19-21(11-15)29-14-28-19/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyNOYYYJKJECIXSD-QGZVFWFLSA-N
XLogP3.00
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 39110513
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 112505140
N-[2-[[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 51966942
4-butoxy-3-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 55328426
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide (CID 42457132) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1OC.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide?
The InChIKey is NOYYYJKJECIXSD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-26-18-7-6-16(12-20(18)27-2)22(25)23-13-17(24-9-3-4-10-24)15-5-8-19-21(11-15)29-14-28-19/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 42457132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).