N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

C21H25ClN2O3 — CID 4796988

IUPACN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H25ClN2O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-13-15-9-11-16(22)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyCMIHNGRBJJDXJC-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.81
Rot. Bonds8

About N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (PubChem CID 4796988) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
PubChem CID4796988
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H25ClN2O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-13-15-9-11-16(22)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyCMIHNGRBJJDXJC-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2712700
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 86980944
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (CID 4796988) is N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(C(=O)NCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The InChIKey is CMIHNGRBJJDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-13-15-9-11-16(22)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide has a molecular weight of 388.90 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 4796988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).