N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C28H39N3O4 — CID 93019498

IUPACN-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)c1ccc(NC(=O)COc2ccccc2)cc1CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C28H39N3O4/c1-28(2,3)17-27(33)31(19-24-12-9-15-34-24)18-21-16-22(13-14-25(21)30(4)5)29-26(32)20-35-23-10-7-6-8-11-23/h6-8,10-11,13-14,16,24H,9,12,15,17-20H2,1-5H3,(H,29,32)/t24-/m1/s1
InChIKeyMBDOGFJSZGINJC-XMMPIXPASA-N
MW481.64 g/mol
LogP4.71
Rot. Bonds10

About N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93019498) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
PubChem CID93019498
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC NameN-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)c1ccc(NC(=O)COc2ccccc2)cc1CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C28H39N3O4/c1-28(2,3)17-27(33)31(19-24-12-9-15-34-24)18-21-16-22(13-14-25(21)30(4)5)29-26(32)20-35-23-10-7-6-8-11-23/h6-8,10-11,13-14,16,24H,9,12,15,17-20H2,1-5H3,(H,29,32)/t24-/m1/s1
InChIKeyMBDOGFJSZGINJC-XMMPIXPASA-N
XLogP4.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
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-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
N-[4-(oxolan-2-ylmethoxy)phenyl]-2-phenoxyacetamide
CID 4957890
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93019498) is N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CN(C)c1ccc(NC(=O)COc2ccccc2)cc1CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The InChIKey is MBDOGFJSZGINJC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H39N3O4/c1-28(2,3)17-27(33)31(19-24-12-9-15-34-24)18-21-16-22(13-14-25(21)30(4)5)29-26(32)20-35-23-10-7-6-8-11-23/h6-8,10-11,13-14,16,24H,9,12,15,17-20H2,1-5H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 481.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).