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

C23H29N3O2 — CID 109056231

IUPAC1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)CCNC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C23H29N3O2/c1-17(2)12-13-24-22(27)18-6-5-7-19(16-18)23(28)25-20-8-10-21(11-9-20)26-14-3-4-15-26/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWTZXHPBENQTMKA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.32
Rot. Bonds7

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

1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide (PubChem CID 109056231) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
PubChem CID109056231
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)CCNC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C23H29N3O2/c1-17(2)12-13-24-22(27)18-6-5-7-19(16-18)23(28)25-20-8-10-21(11-9-20)26-14-3-4-15-26/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyWTZXHPBENQTMKA-UHFFFAOYSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.32
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

1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202
1-N-[2-(dimethylamino)ethyl]-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109053246
3-N-(4-bromophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056207
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108951836
3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
3-N-tert-butyl-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056053
3-N-[4-(4-methylpiperidin-1-yl)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050431
3-N-tert-butyl-1-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109056054
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
3-N-(2,6-difluorophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056257
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide (CID 109056231) is 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide is CC(C)CCNC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is WTZXHPBENQTMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17(2)12-13-24-22(27)18-6-5-7-19(16-18)23(28)25-20-8-10-21(11-9-20)26-14-3-4-15-26/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide?
1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 379.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylbutyl)-3-N-(4-pyrrolidin-1-ylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).