N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide

C26H43N3O3 — CID 93019493

IUPACN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C26H43N3O3/c1-7-8-9-12-24(30)27-21-13-14-23(28(5)6)20(16-21)18-29(19-22-11-10-15-32-22)25(31)17-26(2,3)4/h13-14,16,22H,7-12,15,17-19H2,1-6H3,(H,27,30)/t22-/m0/s1
InChIKeyPUOGWBYHOHDSMN-QFIPXVFZSA-N
MW445.65 g/mol
LogP5.22
Rot. Bonds11

About N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide

N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide (PubChem CID 93019493) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
PubChem CID93019493
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC NameN-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C26H43N3O3/c1-7-8-9-12-24(30)27-21-13-14-23(28(5)6)20(16-21)18-29(19-22-11-10-15-32-22)25(31)17-26(2,3)4/h13-14,16,22H,7-12,15,17-19H2,1-6H3,(H,27,30)/t22-/m0/s1
InChIKeyPUOGWBYHOHDSMN-QFIPXVFZSA-N
XLogP5.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019490
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019489
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128767
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide (CID 93019493) is N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N(C)C)c(CN(C[C@@H]2CCCO2)C(=O)CC(C)(C)C)c1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide?
The InChIKey is PUOGWBYHOHDSMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-7-8-9-12-24(30)27-21-13-14-23(28(5)6)20(16-21)18-29(19-22-11-10-15-32-22)25(31)17-26(2,3)4/h13-14,16,22H,7-12,15,17-19H2,1-6H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide?
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide has a molecular weight of 445.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide is sourced from PubChem (CID 93019493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).