(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide

C16H19N3O — CID 146097715

IUPAC(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1(c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3O/c1-19(2)10-4-7-15(20)18-16(8-9-16)14-6-3-5-13(11-14)12-17/h3-7,11H,8-10H2,1-2H3,(H,18,20)/b7-4+
InChIKeyAKBLWNZBWOMFNT-QPJJXVBHSA-N
MW269.35 g/mol
LogP1.78
Rot. Bonds5

About (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146097715) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide
PubChem CID146097715
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1(c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3O/c1-19(2)10-4-7-15(20)18-16(8-9-16)14-6-3-5-13(11-14)12-17/h3-7,11H,8-10H2,1-2H3,(H,18,20)/b7-4+
InChIKeyAKBLWNZBWOMFNT-QPJJXVBHSA-N
XLogP1.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-cyanophenyl)cyclopropyl]oxirane-2-carboxamide
CID 154880376
(1S)-N-[1-(3-cyanophenyl)cyclopropyl]-2,2-difluorocyclopropane-1-carboxamide
CID 125144380
(E)-N-(1-benzylcyclopropyl)-4-(dimethylamino)but-2-enamide
CID 146097658
N-[1-(3-cyanophenyl)cyclopropyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 122153617
N-[1-(3-cyanophenyl)cyclopropyl]-2-(3-methylazetidin-1-yl)propanamide
CID 122153638
N-[1-(3-cyanophenyl)cyclopropyl]-3-ethoxy-1H-pyrazole-5-carboxamide
CID 122153524
1-[1-(3-cyanophenyl)cyclopropyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 122156598
3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
CID 154788901
(E)-N-[1-(3-fluorophenyl)cyclopropyl]but-2-enamide
CID 110478087
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671
N-[1-(3-cyanophenyl)cyclopropyl]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide
CID 122153691
4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122027628

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide (CID 146097715) is (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NC1(c2cccc(C#N)c2)CC1.
What is the InChIKey of (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is AKBLWNZBWOMFNT-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19N3O/c1-19(2)10-4-7-15(20)18-16(8-9-16)14-6-3-5-13(11-14)12-17/h3-7,11H,8-10H2,1-2H3,(H,18,20)/b7-4+.
What are the key properties of (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 269.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).