3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide

C22H27N3O2 — CID 109056053

IUPAC3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)24-21(27)17-8-6-7-16(15-17)20(26)23-18-9-11-19(12-10-18)25-13-4-5-14-25/h6-12,15H,4-5,13-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyOLUGVFDQMUWZJJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.07
Rot. Bonds4

About 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide

3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide (PubChem CID 109056053) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
PubChem CID109056053
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)24-21(27)17-8-6-7-16(15-17)20(26)23-18-9-11-19(12-10-18)25-13-4-5-14-25/h6-12,15H,4-5,13-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyOLUGVFDQMUWZJJ-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-tert-butyl-1-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056054
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056231
1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202
3-(4-methylpiperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052385
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
1-N-[2-(dimethylamino)ethyl]-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109053246
3-N-tert-butyl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109056003
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988758
N-[4-(azepan-1-yl)phenyl]-3-phenoxybenzamide
CID 7582084
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998
3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 82179569

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide (CID 109056053) is 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide is CC(C)(C)NC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is OLUGVFDQMUWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,3)24-21(27)17-8-6-7-16(15-17)20(26)23-18-9-11-19(12-10-18)25-13-4-5-14-25/h6-12,15H,4-5,13-14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 365.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109056053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).