3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide

C22H27N3O2 — CID 42039688

IUPAC3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2C)c1
InChIInChI=1S/C22H27N3O2/c1-15-10-16(2)12-18(11-15)22(27)23-14-21(26)24-20-7-6-19(13-17(20)3)25-8-4-5-9-25/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyOBTAWDDBYQUKJU-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.58
Rot. Bonds5

About 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide

3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide (PubChem CID 42039688) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
PubChem CID42039688
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2C)c1
InChIInChI=1S/C22H27N3O2/c1-15-10-16(2)12-18(11-15)22(27)23-14-21(26)24-20-7-6-19(13-17(20)3)25-8-4-5-9-25/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyOBTAWDDBYQUKJU-UHFFFAOYSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.58
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

N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787565
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916891
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
3,5-dimethyl-N-[2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24551977
N-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]furan-2-carboxamide
CID 18158972

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide (CID 42039688) is 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide is Cc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2C)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The InChIKey is OBTAWDDBYQUKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-10-16(2)12-18(11-15)22(27)23-14-21(26)24-20-7-6-19(13-17(20)3)25-8-4-5-9-25/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide has a molecular weight of 365.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 42039688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).