N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide

C25H43N3O2 — CID 42816828

IUPACN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)CN(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C25H43N3O2/c1-18(2)16-28(23(30)15-25(6,7)8)17-19-13-20(11-12-21(19)27(9)10)26-22(29)14-24(3,4)5/h11-13,18H,14-17H2,1-10H3,(H,26,29)
InChIKeyBWISVGCBQRNLQW-UHFFFAOYSA-N
MW417.64 g/mol
LogP5.55
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide

N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 42816828) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
PubChem CID42816828
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC NameN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)CN(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C25H43N3O2/c1-18(2)16-28(23(30)15-25(6,7)8)17-19-13-20(11-12-21(19)27(9)10)26-22(29)14-24(3,4)5/h11-13,18H,14-17H2,1-10H3,(H,26,29)
InChIKeyBWISVGCBQRNLQW-UHFFFAOYSA-N
XLogP5.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42816862
N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
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]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019489
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019490
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide (CID 42816828) is N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide is CC(C)CN(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is BWISVGCBQRNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-18(2)16-28(23(30)15-25(6,7)8)17-19-13-20(11-12-21(19)27(9)10)26-22(29)14-24(3,4)5/h11-13,18H,14-17H2,1-10H3,(H,26,29).
What are the key properties of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 417.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42816828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).