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

C23H26N4O2 — CID 108840824

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-22-11-5-18(6-12-22)16-26-23(28)19(15-24)17-25-20-7-9-21(10-8-20)27-13-3-2-4-14-27/h5-12,17,25H,2-4,13-14,16H2,1H3,(H,26,28)/b19-17-
InChIKeyJQWKXCJLDUMZLU-ZPHPHTNESA-N
MW390.49 g/mol
LogP3.82
Rot. Bonds7

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

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide (PubChem CID 108840824) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
PubChem CID108840824
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-22-11-5-18(6-12-22)16-26-23(28)19(15-24)17-25-20-7-9-21(10-8-20)27-13-3-2-4-14-27/h5-12,17,25H,2-4,13-14,16H2,1H3,(H,26,28)/b19-17-
InChIKeyJQWKXCJLDUMZLU-ZPHPHTNESA-N
XLogP3.82
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.82
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)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108836354
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
N'-[(4-methoxyphenyl)methyl]-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892077
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide (CID 108840824) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The InChIKey is JQWKXCJLDUMZLU-ZPHPHTNESA-N. The full InChI is InChI=1S/C23H26N4O2/c1-29-22-11-5-18(6-12-22)16-26-23(28)19(15-24)17-25-20-7-9-21(10-8-20)27-13-3-2-4-14-27/h5-12,17,25H,2-4,13-14,16H2,1H3,(H,26,28)/b19-17-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 3.82, 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-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide is sourced from PubChem (CID 108840824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).