2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

C21H29N3O4 — CID 42217682

IUPAC2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCC2)c(OC)c1OC
InChIInChI=1S/C21H29N3O4/c1-23-11-7-8-16(23)17(24-12-5-6-13-24)14-22-21(25)15-9-10-18(26-2)20(28-4)19(15)27-3/h7-11,17H,5-6,12-14H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyIEBAQFMGIZPIIW-KRWDZBQOSA-N
MW387.48 g/mol
LogP2.62
Rot. Bonds8

About 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 42217682) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID42217682
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCC2)c(OC)c1OC
InChIInChI=1S/C21H29N3O4/c1-23-11-7-8-16(23)17(24-12-5-6-13-24)14-22-21(25)15-9-10-18(26-2)20(28-4)19(15)27-3/h7-11,17H,5-6,12-14H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyIEBAQFMGIZPIIW-KRWDZBQOSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217552
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575
2-ethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 42217546
2,3-dimethoxy-N-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)benzamide
CID 16813216
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
CID 29340799
N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 42264810
N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
2,3-dimethoxy-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 51641015
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
2,3,4-trimethoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55980283
2,6-dimethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112503241
2-(2-methoxyphenoxy)-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 29341504

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (CID 42217682) is 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCC2)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is IEBAQFMGIZPIIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23-11-7-8-16(23)17(24-12-5-6-13-24)14-22-21(25)15-9-10-18(26-2)20(28-4)19(15)27-3/h7-11,17H,5-6,12-14H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 387.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 42217682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).