(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide

C24H28N4O2 — CID 108847489

IUPAC(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(19-6-12-23(30-2)13-7-19)27-24(29)20(16-25)17-26-21-8-10-22(11-9-21)28-14-4-3-5-15-28/h6-13,17-18,26H,3-5,14-15H2,1-2H3,(H,27,29)/b20-17-
InChIKeyOQHWYEPXEMMCKE-JZJYNLBNSA-N
MW404.51 g/mol
LogP4.38
Rot. Bonds7

About (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide

(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide (PubChem CID 108847489) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
PubChem CID108847489
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(19-6-12-23(30-2)13-7-19)27-24(29)20(16-25)17-26-21-8-10-22(11-9-21)28-14-4-3-5-15-28/h6-13,17-18,26H,3-5,14-15H2,1-2H3,(H,27,29)/b20-17-
InChIKeyOQHWYEPXEMMCKE-JZJYNLBNSA-N
XLogP4.38
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847382
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847345

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide (CID 108847489) is (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The InChIKey is OQHWYEPXEMMCKE-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18(19-6-12-23(30-2)13-7-19)27-24(29)20(16-25)17-26-21-8-10-22(11-9-21)28-14-4-3-5-15-28/h6-13,17-18,26H,3-5,14-15H2,1-2H3,(H,27,29)/b20-17-.
What are the key properties of (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide is sourced from PubChem (CID 108847489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).