N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide

C21H26N2O2 — CID 112997491

IUPACN-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccccc2C(C)(C)C)cc1C
InChIInChI=1S/C21H26N2O2/c1-14-10-11-16(12-15(14)2)20(25)22-13-19(24)23-18-9-7-6-8-17(18)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyCQRWZJSTTBJQMK-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.97
Rot. Bonds4

About N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide

N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide (PubChem CID 112997491) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
PubChem CID112997491
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccccc2C(C)(C)C)cc1C
InChIInChI=1S/C21H26N2O2/c1-14-10-11-16(12-15(14)2)20(25)22-13-19(24)23-18-9-7-6-8-17(18)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyCQRWZJSTTBJQMK-UHFFFAOYSA-N
XLogP3.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-hydroxyanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 27157902
N-[2-(2-tert-butylanilino)-2-oxoethyl]-4-chlorobenzamide
CID 112997506
N-[2-(2-chloroanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9411325
N-[2-(2-tert-butylanilino)-2-oxoethyl]-3-methoxybenzamide
CID 112997486
N-[2-(2-tert-butylanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112997518
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885360
3,4-dimethyl-N-[2-oxo-2-(4-phenylanilino)ethyl]benzamide
CID 9414724
2-(4-acetylanilino)-N-(2-tert-butylphenyl)acetamide
CID 30534468
3,4-dimethyl-N-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 32559240
N-[2-(2-bromoanilino)-2-oxoethyl]-3-methoxy-4-methylbenzamide
CID 9089623
ethyl 2-[[2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 7885385
N-(2-tert-butylphenyl)-2-(cyclopropylamino)acetamide
CID 54773215

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide (CID 112997491) is N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(=O)Nc2ccccc2C(C)(C)C)cc1C.
What is the InChIKey of N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide?
The InChIKey is CQRWZJSTTBJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-10-11-16(12-15(14)2)20(25)22-13-19(24)23-18-9-7-6-8-17(18)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide?
N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide has a molecular weight of 338.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 112997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).