N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

C29H39N3O3 — CID 42882344

IUPACN-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCN(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1CN(CC1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C29H39N3O3/c1-29(2,3)19-28(34)32(21-25-12-9-17-35-25)20-23-18-24(14-15-26(23)31(4)5)30-27(33)16-13-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17,19-21H2,1-5H3,(H,30,33)/b16-13+
InChIKeyPXCRCHWKFLWFIZ-DTQAZKPQSA-N
MW477.65 g/mol
LogP5.35
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 42882344) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID42882344
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCN(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1CN(CC1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C29H39N3O3/c1-29(2,3)19-28(34)32(21-25-12-9-17-35-25)20-23-18-24(14-15-26(23)31(4)5)30-27(33)16-13-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17,19-21H2,1-5H3,(H,30,33)/b16-13+
InChIKeyPXCRCHWKFLWFIZ-DTQAZKPQSA-N
XLogP5.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.35
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': 'Michael_acceptor_1', '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-[[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-[[(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
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
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
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide (CID 42882344) is N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide is CN(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1CN(CC1CCCO1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is PXCRCHWKFLWFIZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-29(2,3)19-28(34)32(21-25-12-9-17-35-25)20-23-18-24(14-15-26(23)31(4)5)30-27(33)16-13-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17,19-21H2,1-5H3,(H,30,33)/b16-13+.
What are the key properties of N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 477.65 g/mol, XLogP of 5.35, 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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 42882344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).