1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide

C19H35N5O4 — CID 142368960

IUPAC1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(NC(=O)COCCN1CCNCC1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H35N5O4/c1-19(2,3)16(18(27)24-8-4-5-14(24)17(20)26)22-15(25)13-28-12-11-23-9-6-21-7-10-23/h14,16,21H,4-13H2,1-3H3,(H2,20,26)(H,22,25)
InChIKeyAYHOXEMHXVTDES-UHFFFAOYSA-N
MW397.52 g/mol
LogP-1.08
Rot. Bonds8

About 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 142368960) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID142368960
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC Name1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(NC(=O)COCCN1CCNCC1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H35N5O4/c1-19(2,3)16(18(27)24-8-4-5-14(24)17(20)26)22-15(25)13-28-12-11-23-9-6-21-7-10-23/h14,16,21H,4-13H2,1-3H3,(H2,20,26)(H,22,25)
InChIKeyAYHOXEMHXVTDES-UHFFFAOYSA-N
XLogP-1.08
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 142368960) is 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)COCCN1CCNCC1)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AYHOXEMHXVTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O4/c1-19(2,3)16(18(27)24-8-4-5-14(24)17(20)26)22-15(25)13-28-12-11-23-9-6-21-7-10-23/h14,16,21H,4-13H2,1-3H3,(H2,20,26)(H,22,25).
What are the key properties of 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?
1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of -1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).