1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

C20H31N3O2 — CID 42826351

IUPAC1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCNC(=O)N1CC(C(=O)NCCC(C)C)C(c2ccc(C)cc2)C1
InChIInChI=1S/C20H31N3O2/c1-5-21-20(25)23-12-17(16-8-6-15(4)7-9-16)18(13-23)19(24)22-11-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyXWXNDEYCKIFUEH-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

About 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 42826351) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID42826351
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCNC(=O)N1CC(C(=O)NCCC(C)C)C(c2ccc(C)cc2)C1
InChIInChI=1S/C20H31N3O2/c1-5-21-20(25)23-12-17(16-8-6-15(4)7-9-16)18(13-23)19(24)22-11-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyXWXNDEYCKIFUEH-UHFFFAOYSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
(3R,4R)-1-N-ethyl-3-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150296
(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
CID 97479156
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42825886
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
(3S,4R)-3-(dimethylamino)-N-ethyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70761953
(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 97479027
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93151535
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (CID 42826351) is 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is CCNC(=O)N1CC(C(=O)NCCC(C)C)C(c2ccc(C)cc2)C1.
What is the InChIKey of 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is XWXNDEYCKIFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-21-20(25)23-12-17(16-8-6-15(4)7-9-16)18(13-23)19(24)22-11-10-14(2)3/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 42826351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).