(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide

C16H22N2O — CID 146097658

IUPAC(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-18(2)12-6-9-15(19)17-16(10-11-16)13-14-7-4-3-5-8-14/h3-9H,10-13H2,1-2H3,(H,17,19)/b9-6+
InChIKeyREVOGTGZXDDUKW-RMKNXTFCSA-N
MW258.37 g/mol
LogP2.00
Rot. Bonds6

About (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide

(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide (PubChem CID 146097658) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide
PubChem CID146097658
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-18(2)12-6-9-15(19)17-16(10-11-16)13-14-7-4-3-5-8-14/h3-9H,10-13H2,1-2H3,(H,17,19)/b9-6+
InChIKeyREVOGTGZXDDUKW-RMKNXTFCSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.00
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

N-(1-benzylcyclopropyl)prop-2-enamide
CID 146108145
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide
CID 146097715
(1-benzylcyclopentyl)urea
CID 86790395
N-(1-benzylcyclohexyl)-2-phenylacetamide
CID 84509764
(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
CID 134827866
N-(4-benzyl-1-propan-2-ylpiperidin-4-yl)acetamide
CID 134505417
N-(4-benzyl-1-methylpiperidin-4-yl)acetamide;ethane
CID 142327017
(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146097655
1-benzyl-3-[1-[(4-chlorophenyl)methyl]cyclobutyl]-1-methylurea
CID 166317860
(E)-4-(dimethylamino)-N-(3-hydroxy-2-methyl-2-phenylpropyl)but-2-enamide
CID 146097720
1-benzyl-N-tert-butylcyclopropan-1-amine
CID 143056256

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide (CID 146097658) is (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NC1(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide?
The InChIKey is REVOGTGZXDDUKW-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H22N2O/c1-18(2)12-6-9-15(19)17-16(10-11-16)13-14-7-4-3-5-8-14/h3-9H,10-13H2,1-2H3,(H,17,19)/b9-6+.
What are the key properties of (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide?
(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide has a molecular weight of 258.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).