4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide

C17H27NO3 — CID 118589322

IUPAC4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESCCOC(CC(C)C(=O)N[C@H](C)c1ccccc1)OCC
InChIInChI=1S/C17H27NO3/c1-5-20-16(21-6-2)12-13(3)17(19)18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,18,19)/t13?,14-/m1/s1
InChIKeyLHUCMSFPGZWYHD-ARLHGKGLSA-N
MW293.41 g/mol
LogP3.29
Rot. Bonds9

About 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide

4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 118589322) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide
PubChem CID118589322
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide
SMILESCCOC(CC(C)C(=O)N[C@H](C)c1ccccc1)OCC
InChIInChI=1S/C17H27NO3/c1-5-20-16(21-6-2)12-13(3)17(19)18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,18,19)/t13?,14-/m1/s1
InChIKeyLHUCMSFPGZWYHD-ARLHGKGLSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
2-methylpropyl (2R,4S)-2,4-dimethyl-5-oxo-5-[[(1R)-1-phenylethyl]amino]pentanoate
CID 23256139
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
2-methyl-3-(methylamino)-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669709
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide (CID 118589322) is 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide is CCOC(CC(C)C(=O)N[C@H](C)c1ccccc1)OCC.
What is the InChIKey of 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is LHUCMSFPGZWYHD-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-20-16(21-6-2)12-13(3)17(19)18-14(4)15-10-8-7-9-11-15/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,18,19)/t13?,14-/m1/s1.
What are the key properties of 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide?
4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 293.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 118589322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).