3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide

C23H29N3O2 — CID 38118120

IUPAC3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O2/c1-16-14-19(10-11-20(16)26-12-5-6-13-26)24-21(27)17-8-7-9-18(15-17)25-22(28)23(2,3)4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHDJVRYCRRXAGIA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.83
Rot. Bonds4

About 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide

3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 38118120) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID38118120
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O2/c1-16-14-19(10-11-20(16)26-12-5-6-13-26)24-21(27)17-8-7-9-18(15-17)25-22(28)23(2,3)4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyHDJVRYCRRXAGIA-UHFFFAOYSA-N
XLogP4.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.83
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

3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
3-(2,2-dimethylpropanoylamino)-N-(4-hydroxyphenyl)benzamide
CID 789614
3-(2,2-dimethylpropanoylamino)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)benzamide
CID 35780569
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
N-(4-bromophenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 1368374
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
3-(2,2-dimethylpropanoylamino)-N-[6-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-9H-fluoren-3-yl]benzamide
CID 2849840
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide (CID 38118120) is 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide is Cc1cc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)ccc1N1CCCC1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is HDJVRYCRRXAGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-14-19(10-11-20(16)26-12-5-6-13-26)24-21(27)17-8-7-9-18(15-17)25-22(28)23(2,3)4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide?
3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 379.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 38118120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).