2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C22H29N3O4 — CID 33202815

IUPAC2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29N3O4/c1-4-24(14-16-7-8-20(28-2)21(11-16)29-3)15-19(26)17-12-18(23-13-17)22(27)25-9-5-6-10-25/h7-8,11-13,23H,4-6,9-10,14-15H2,1-3H3
InChIKeyYSLBFBFNGVQZSP-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.97
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 33202815) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID33202815
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29N3O4/c1-4-24(14-16-7-8-20(28-2)21(11-16)29-3)15-19(26)17-12-18(23-13-17)22(27)25-9-5-6-10-25/h7-8,11-13,23H,4-6,9-10,14-15H2,1-3H3
InChIKeyYSLBFBFNGVQZSP-UHFFFAOYSA-N
XLogP2.97
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,5-dimethoxyphenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate
CID 56526064
ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate
CID 56526118
N-tert-butyl-2-[ethyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetamide
CID 26300332
2-[methyl-[(4-methylphenyl)methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 26303124
2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 55571580
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 32661950
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24664906
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27029149
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 33202815) is 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is YSLBFBFNGVQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-24(14-16-7-8-20(28-2)21(11-16)29-3)15-19(26)17-12-18(23-13-17)22(27)25-9-5-6-10-25/h7-8,11-13,23H,4-6,9-10,14-15H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 33202815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).