(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide

C13H15N3O2 — CID 102005389

IUPAC(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
SMILESCO/C(=C(/C#N)C(N)=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H15N3O2/c1-16(2)10-6-4-9(5-7-10)12(18-3)11(8-14)13(15)17/h4-7H,1-3H3,(H2,15,17)/b12-11-
InChIKeyCUHCHDPRMAPCTJ-QXMHVHEDSA-N
MW245.28 g/mol
LogP1.12
Rot. Bonds4

About (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide

(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide (PubChem CID 102005389) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
PubChem CID102005389
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
SMILESCO/C(=C(/C#N)C(N)=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H15N3O2/c1-16(2)10-6-4-9(5-7-10)12(18-3)11(8-14)13(15)17/h4-7H,1-3H3,(H2,15,17)/b12-11-
InChIKeyCUHCHDPRMAPCTJ-QXMHVHEDSA-N
XLogP1.12
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
2-amino-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
CID 15500431
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
O-methyl 4-(dimethylamino)benzenecarbothioate
CID 46872087
[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
4-(dimethylamino)-N-propan-2-ylbenzamide
CID 18712040
2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide (CID 102005389) is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide is CO/C(=C(/C#N)C(N)=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide?
The InChIKey is CUHCHDPRMAPCTJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16(2)10-6-4-9(5-7-10)12(18-3)11(8-14)13(15)17/h4-7H,1-3H3,(H2,15,17)/b12-11-.
What are the key properties of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide?
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide has a molecular weight of 245.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 102005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).