N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H24N2O4 — CID 52508647

IUPACN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1N1CC[C@H](CNC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H24N2O4/c1-25-18-5-3-2-4-17(18)23-9-8-15(14-23)13-22-21(24)16-6-7-19-20(12-16)27-11-10-26-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeySROXMVXMQIIJHT-OAHLLOKOSA-N
MW368.43 g/mol
LogP2.72
Rot. Bonds5

About N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 52508647) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID52508647
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccccc1N1CC[C@H](CNC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H24N2O4/c1-25-18-5-3-2-4-17(18)23-9-8-15(14-23)13-22-21(24)16-6-7-19-20(12-16)27-11-10-26-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeySROXMVXMQIIJHT-OAHLLOKOSA-N
XLogP2.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(tetrazol-1-yl)benzamide
CID 51131078
(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52511476
2-hydroxy-4-methoxy-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 97000051
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
5-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645819
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 52508647) is N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccccc1N1CC[C@H](CNC(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SROXMVXMQIIJHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-18-5-3-2-4-17(18)23-9-8-15(14-23)13-22-21(24)16-6-7-19-20(12-16)27-11-10-26-19/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 52508647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).