butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate

C24H30N2O5 — CID 55741266

IUPACbutyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C24H30N2O5/c1-4-5-15-31-23(27)17-8-10-18(11-9-17)25-24(28)26-14-6-7-21(26)20-16-19(29-2)12-13-22(20)30-3/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,28)
InChIKeyAGLOPQPSLPNVGH-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.03
Rot. Bonds8

About butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate

butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 55741266) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID55741266
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namebutyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C24H30N2O5/c1-4-5-15-31-23(27)17-8-10-18(11-9-17)25-24(28)26-14-6-7-21(26)20-16-19(29-2)12-13-22(20)30-3/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,28)
InChIKeyAGLOPQPSLPNVGH-UHFFFAOYSA-N
XLogP5.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 55697171
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890
2-(2,5-dimethoxyphenyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 60562617
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174
2-(2,5-dimethoxyphenyl)-N-[2-(phenoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 60543502
butyl 4-[[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128167
butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128164
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate (CID 55741266) is butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is AGLOPQPSLPNVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-5-15-31-23(27)17-8-10-18(11-9-17)25-24(28)26-14-6-7-21(26)20-16-19(29-2)12-13-22(20)30-3/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,28).
What are the key properties of butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate?
butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 426.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 55741266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).