(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

C25H23N3O2 — CID 108843352

IUPAC(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-19-14-23(29)12-13-24(19)27-25(30)22(15-26)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-14,18,29H,16-17H2,1H3,(H,27,30)/b22-18-
InChIKeyMMQNBKRYZXNDBL-PYCFMQQDSA-N
MW397.48 g/mol
LogP4.75
Rot. Bonds7

About (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843352) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843352
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23N3O2/c1-19-14-23(29)12-13-24(19)27-25(30)22(15-26)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-14,18,29H,16-17H2,1H3,(H,27,30)/b22-18-
InChIKeyMMQNBKRYZXNDBL-PYCFMQQDSA-N
XLogP4.75
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860116
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
N',N'-dibenzyl-N-(4-hydroxy-2-methylphenyl)oxamide
CID 108509538
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-2-cyano-3-(N-ethyl-3-methylanilino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843475
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781
(Z)-N-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843352) is (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is MMQNBKRYZXNDBL-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-19-14-23(29)12-13-24(19)27-25(30)22(15-26)18-28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-14,18,29H,16-17H2,1H3,(H,27,30)/b22-18-.
What are the key properties of (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).