N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide

C26H37N3O3 — CID 93129389

IUPACN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)CC(C)(C)C)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H37N3O3/c1-19(20-11-9-8-10-12-20)29(25(31)16-26(2,3)4)17-21-15-22(27-24(30)18-32-7)13-14-23(21)28(5)6/h8-15,19H,16-18H2,1-7H3,(H,27,30)/t19-/m1/s1
InChIKeySKGXQUKLYGFOKB-LJQANCHMSA-N
MW439.60 g/mol
LogP4.86
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 93129389) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
PubChem CID93129389
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)CC(C)(C)C)[C@H](C)c2ccccc2)c1
InChIInChI=1S/C26H37N3O3/c1-19(20-11-9-8-10-12-20)29(25(31)16-26(2,3)4)17-21-15-22(27-24(30)18-32-7)13-14-23(21)28(5)6/h8-15,19H,16-18H2,1-7H3,(H,27,30)/t19-/m1/s1
InChIKeySKGXQUKLYGFOKB-LJQANCHMSA-N
XLogP4.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
CID 42817485
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2-methoxybenzamide
CID 93019440

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide (CID 93129389) is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide is COCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)CC(C)(C)C)[C@H](C)c2ccccc2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is SKGXQUKLYGFOKB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19(20-11-9-8-10-12-20)29(25(31)16-26(2,3)4)17-21-15-22(27-24(30)18-32-7)13-14-23(21)28(5)6/h8-15,19H,16-18H2,1-7H3,(H,27,30)/t19-/m1/s1.
What are the key properties of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide?
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 439.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 93129389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).