(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide

C21H26N2O — CID 146097655

IUPAC(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ccccc1C(NC(=O)/C=C/CN(C)C)c1ccccc1C
InChIInChI=1S/C21H26N2O/c1-16-10-5-7-12-18(16)21(19-13-8-6-11-17(19)2)22-20(24)14-9-15-23(3)4/h5-14,21H,15H2,1-4H3,(H,22,24)/b14-9+
InChIKeyXHNYXQDEGVIARL-NTEUORMPSA-N
MW322.45 g/mol
LogP3.63
Rot. Bonds6

About (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146097655) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide
PubChem CID146097655
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ccccc1C(NC(=O)/C=C/CN(C)C)c1ccccc1C
InChIInChI=1S/C21H26N2O/c1-16-10-5-7-12-18(16)21(19-13-8-6-11-17(19)2)22-20(24)14-9-15-23(3)4/h5-14,21H,15H2,1-4H3,(H,22,24)/b14-9+
InChIKeyXHNYXQDEGVIARL-NTEUORMPSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
CID 134827866
N-[1-(2-methylphenyl)ethyl]but-2-enamide
CID 78906695
(E)-4-(dimethylamino)-N-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]but-2-enamide
CID 146097662
(E)-3-(4-tert-butylphenyl)-N-[(2-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43904270
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
CID 100748642
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 870913
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-4-(dimethylamino)-N-[1-(1-oxophthalazin-2-yl)propan-2-yl]but-2-enamide
CID 146097626

Frequently Asked Questions

What is the IUPAC name of (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide (CID 146097655) is (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide is Cc1ccccc1C(NC(=O)/C=C/CN(C)C)c1ccccc1C.
What is the InChIKey of (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XHNYXQDEGVIARL-NTEUORMPSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-10-5-7-12-18(16)21(19-13-8-6-11-17(19)2)22-20(24)14-9-15-23(3)4/h5-14,21H,15H2,1-4H3,(H,22,24)/b14-9+.
What are the key properties of (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 322.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).