N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide

C27H36N2O5 — CID 42869969

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(OC)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)12-29(27(30)17-31-3)15-22-14-28(13-20-8-9-25-26(10-20)34-18-33-25)16-24(22)21-6-5-7-23(11-21)32-4/h5-11,19,22,24H,12-18H2,1-4H3
InChIKeyYUCRUYQQTDLGCP-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.77
Rot. Bonds10

About N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (PubChem CID 42869969) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
PubChem CID42869969
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(OC)c1
InChIInChI=1S/C27H36N2O5/c1-19(2)12-29(27(30)17-31-3)15-22-14-28(13-20-8-9-25-26(10-20)34-18-33-25)16-24(22)21-6-5-7-23(11-21)32-4/h5-11,19,22,24H,12-18H2,1-4H3
InChIKeyYUCRUYQQTDLGCP-UHFFFAOYSA-N
XLogP3.77
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide
CID 42870372
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 98636231
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46063046
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864135
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870055
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 98633174
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870011

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (CID 42869969) is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide is COCC(=O)N(CC(C)C)CC1CN(Cc2ccc3c(c2)OCO3)CC1c1cccc(OC)c1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The InChIKey is YUCRUYQQTDLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(2)12-29(27(30)17-31-3)15-22-14-28(13-20-8-9-25-26(10-20)34-18-33-25)16-24(22)21-6-5-7-23(11-21)32-4/h5-11,19,22,24H,12-18H2,1-4H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide has a molecular weight of 468.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42869969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).