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

C22H27BrN2O3 — CID 31215288

IUPACN-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C22H27BrN2O3/c1-5-28-18-12-10-16(11-13-18)21(26)24-20(15(2)3)22(27)25(4)14-17-8-6-7-9-19(17)23/h6-13,15,20H,5,14H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyZBWKGGLFGITHEO-FQEVSTJZSA-N
MW447.37 g/mol
LogP4.26
Rot. Bonds8

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

N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 31215288) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID31215288
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C22H27BrN2O3/c1-5-28-18-12-10-16(11-13-18)21(26)24-20(15(2)3)22(27)25(4)14-17-8-6-7-9-19(17)23/h6-13,15,20H,5,14H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyZBWKGGLFGITHEO-FQEVSTJZSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51148985
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943138
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide
CID 55970656
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
4-ethoxy-N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78796479
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 31215288) is N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2Br)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is ZBWKGGLFGITHEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-5-28-18-12-10-16(11-13-18)21(26)24-20(15(2)3)22(27)25(4)14-17-8-6-7-9-19(17)23/h6-13,15,20H,5,14H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 447.37 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 31215288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).