4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C22H29N3O2 — CID 9003259

IUPAC4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CN(C)Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H29N3O2/c1-5-16(2)19-8-6-7-9-20(19)24-21(26)15-25(4)14-17-10-12-18(13-11-17)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyDZOFDPCWHKCONF-INIZCTEOSA-N
MW367.49 g/mol
LogP3.63
Rot. Bonds8

About 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 9003259) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID9003259
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CN(C)Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H29N3O2/c1-5-16(2)19-8-6-7-9-20(19)24-21(26)15-25(4)14-17-10-12-18(13-11-17)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyDZOFDPCWHKCONF-INIZCTEOSA-N
XLogP3.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 9252027
N-[2-[(2R)-butan-2-yl]phenyl]-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221610
4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37213846
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
N-cyclopentyl-2-[[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]benzamide
CID 9124540
N-methyl-4-[[methyl-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]amino]methyl]benzamide
CID 9003185
2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250691
N-methyl-4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9003162
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
N-methyl-4-[[methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]amino]methyl]benzamide
CID 9125717
4-[[[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125960

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 9003259) is 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CC[C@H](C)c1ccccc1NC(=O)CN(C)Cc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is DZOFDPCWHKCONF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-5-16(2)19-8-6-7-9-20(19)24-21(26)15-25(4)14-17-10-12-18(13-11-17)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 367.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).