4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide

C22H25N3O4 — CID 34747353

IUPAC4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C(C)C)cc1
InChIInChI=1S/C22H25N3O4/c1-5-28-17-9-6-15(7-10-17)21(26)25-20(13(2)3)22(27)24-16-8-11-19-18(12-16)23-14(4)29-19/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeySGPKIGOSFQGKSL-FQEVSTJZSA-N
MW395.46 g/mol
LogP3.93
Rot. Bonds7

About 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 34747353) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID34747353
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C(C)C)cc1
InChIInChI=1S/C22H25N3O4/c1-5-28-17-9-6-15(7-10-17)21(26)25-20(13(2)3)22(27)24-16-8-11-19-18(12-16)23-14(4)29-19/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeySGPKIGOSFQGKSL-FQEVSTJZSA-N
XLogP3.93
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
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N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55479251
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
(2S,3S)-2-(carbamoylamino)-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
CID 39951551
3-(4-ethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 60572554
N-(2-methyl-1,3-benzoxazol-5-yl)-4-phenylmethoxybenzamide
CID 35591328
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 40742445
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 26665599
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butan-2-yl]benzamide
CID 55620274
4-ethoxy-N-[(2S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl]benzamide
CID 35036553
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide (CID 34747353) is 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SGPKIGOSFQGKSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-28-17-9-6-15(7-10-17)21(26)25-20(13(2)3)22(27)24-16-8-11-19-18(12-16)23-14(4)29-19/h6-13,20H,5H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide?
4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 34747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).