N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C28H39N3O3 — CID 93128683

IUPACN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)C[C@H]2CCCO2)c1
InChIInChI=1S/C28H39N3O3/c1-20-9-7-10-21(15-20)27(33)31(19-24-11-8-14-34-24)18-22-16-23(12-13-25(22)30(5)6)29-26(32)17-28(2,3)4/h7,9-10,12-13,15-16,24H,8,11,14,17-19H2,1-6H3,(H,29,32)/t24-/m1/s1
InChIKeyBNHCLNQDUGBJSM-XMMPIXPASA-N
MW465.64 g/mol
LogP5.26
Rot. Bonds8

About N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93128683) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID93128683
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC NameN-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)C[C@H]2CCCO2)c1
InChIInChI=1S/C28H39N3O3/c1-20-9-7-10-21(15-20)27(33)31(19-24-11-8-14-34-24)18-22-16-23(12-13-25(22)30(5)6)29-26(32)17-28(2,3)4/h7,9-10,12-13,15-16,24H,8,11,14,17-19H2,1-6H3,(H,29,32)/t24-/m1/s1
InChIKeyBNHCLNQDUGBJSM-XMMPIXPASA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide 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

2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
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
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
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-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93128683) is N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cccc(C(=O)N(Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)C[C@H]2CCCO2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is BNHCLNQDUGBJSM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H39N3O3/c1-20-9-7-10-21(15-20)27(33)31(19-24-11-8-14-34-24)18-22-16-23(12-13-25(22)30(5)6)29-26(32)17-28(2,3)4/h7,9-10,12-13,15-16,24H,8,11,14,17-19H2,1-6H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 465.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93128683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).