N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C27H37N3O3 — CID 55655480

IUPACN-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCCN(Cc1cccc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1)C(C)=O
InChIInChI=1S/C27H37N3O3/c1-8-30(19(4)31)17-20-10-9-11-23(16-20)28-26(33)24(18(2)3)29-25(32)21-12-14-22(15-13-21)27(5,6)7/h9-16,18,24H,8,17H2,1-7H3,(H,28,33)(H,29,32)
InChIKeyGSEMBHJRGWTNRA-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.75
Rot. Bonds8

About N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 55655480) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID55655480
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCCN(Cc1cccc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1)C(C)=O
InChIInChI=1S/C27H37N3O3/c1-8-30(19(4)31)17-20-10-9-11-23(16-20)28-26(33)24(18(2)3)29-25(32)21-12-14-22(15-13-21)27(5,6)7/h9-16,18,24H,8,17H2,1-7H3,(H,28,33)(H,29,32)
InChIKeyGSEMBHJRGWTNRA-UHFFFAOYSA-N
XLogP4.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 34331024
4-tert-butyl-N-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26917326
4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46440370
N-[1-[3-(diethylaminomethyl)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55602409
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-pentoxybenzamide
CID 38810181
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
N-ethyl-N-[[3-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]acetamide
CID 78894846
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 38807472
3-[(2-benzamido-3-methylpentanoyl)amino]-N,N-diethylbenzamide
CID 24626096

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 55655480) is N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is CCN(Cc1cccc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1)C(C)=O.
What is the InChIKey of N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is GSEMBHJRGWTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-8-30(19(4)31)17-20-10-9-11-23(16-20)28-26(33)24(18(2)3)29-25(32)21-12-14-22(15-13-21)27(5,6)7/h9-16,18,24H,8,17H2,1-7H3,(H,28,33)(H,29,32).
What are the key properties of N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 451.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[acetyl(ethyl)amino]methyl]anilino]-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 55655480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).