1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide

C18H27N3O2 — CID 42702590

IUPAC1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCCC1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H27N3O2/c1-3-4-12-19-18(23)21-13-8-11-16(21)17(22)20-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyQAYOBTMXWGNKKJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.84
Rot. Bonds6

About 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide

1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 42702590) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID42702590
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCCC1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H27N3O2/c1-3-4-12-19-18(23)21-13-8-11-16(21)17(22)20-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyQAYOBTMXWGNKKJ-UHFFFAOYSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
2-N-butyl-1-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109131234
(2S)-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 142159186
1-N-butyl-6-(4-fluorophenyl)-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 46041648
1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
CID 102288656
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide (CID 42702590) is 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide is CCCCNC(=O)N1CCCC1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is QAYOBTMXWGNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-3-4-12-19-18(23)21-13-8-11-16(21)17(22)20-14(2)15-9-6-5-7-10-15/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide?
1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).