(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C23H27N3O2 — CID 108838994

IUPAC(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2,3)20-7-5-6-8-21(20)26-16-18(15-24)22(27)25-14-13-17-9-11-19(28-4)12-10-17/h5-12,16,26H,13-14H2,1-4H3,(H,25,27)/b18-16-
InChIKeyAQPIMIQIJFFDKU-VLGSPTGOSA-N
MW377.49 g/mol
LogP4.17
Rot. Bonds7

About (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108838994) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108838994
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2,3)20-7-5-6-8-21(20)26-16-18(15-24)22(27)25-14-13-17-9-11-19(28-4)12-10-17/h5-12,16,26H,13-14H2,1-4H3,(H,25,27)/b18-16-
InChIKeyAQPIMIQIJFFDKU-VLGSPTGOSA-N
XLogP4.17
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839068
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839083
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108838994) is (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is AQPIMIQIJFFDKU-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-23(2,3)20-7-5-6-8-21(20)26-16-18(15-24)22(27)25-14-13-17-9-11-19(28-4)12-10-17/h5-12,16,26H,13-14H2,1-4H3,(H,25,27)/b18-16-.
What are the key properties of (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108838994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).