4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide

C28H38N4O3 — CID 58866597

IUPAC4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NCCCN4CCCC4=O)C3)cc2)cc1
InChIInChI=1S/C28H38N4O3/c1-21(2)20-35-26-12-6-22(7-13-26)28(34)30-23-8-10-25(11-9-23)32-18-14-24(19-32)29-15-4-17-31-16-3-5-27(31)33/h6-13,21,24,29H,3-5,14-20H2,1-2H3,(H,30,34)
InChIKeyZBUASLLROJNCKD-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.15
Rot. Bonds11

About 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide

4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 58866597) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
PubChem CID58866597
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NCCCN4CCCC4=O)C3)cc2)cc1
InChIInChI=1S/C28H38N4O3/c1-21(2)20-35-26-12-6-22(7-13-26)28(34)30-23-8-10-25(11-9-23)32-18-14-24(19-32)29-15-4-17-31-16-3-5-27(31)33/h6-13,21,24,29H,3-5,14-20H2,1-2H3,(H,30,34)
InChIKeyZBUASLLROJNCKD-UHFFFAOYSA-N
XLogP4.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 21105605
3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide
CID 42437735
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22778353
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105593
N-butan-2-yl-4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17201290
(3aR,6aS)-2-(4-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;ethane
CID 153372258
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 21229720
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2994766
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide (CID 58866597) is 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide is CC(C)COc1ccc(C(=O)Nc2ccc(N3CCC(NCCCN4CCCC4=O)C3)cc2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is ZBUASLLROJNCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21(2)20-35-26-12-6-22(7-13-26)28(34)30-23-8-10-25(11-9-23)32-18-14-24(19-32)29-15-4-17-31-16-3-5-27(31)33/h6-13,21,24,29H,3-5,14-20H2,1-2H3,(H,30,34).
What are the key properties of 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide?
4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 478.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 58866597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).