(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

C20H21N3O2 — CID 6046683

IUPAC(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
SMILESC=C(Nc1ccccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H21N3O2/c1-4-25-19-10-9-15(12-20(19)24-3)11-16(13-21)14(2)23-18-8-6-5-7-17(18)22/h5-12,23H,2,4,22H2,1,3H3/b16-11+
InChIKeyLSKNZCVOVRXRBL-LFIBNONCSA-N
MW335.41 g/mol
LogP4.21
Rot. Bonds7

About (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (PubChem CID 6046683) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.

Molecular Properties

Compound Name(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
PubChem CID6046683
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
SMILESC=C(Nc1ccccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H21N3O2/c1-4-25-19-10-9-15(12-20(19)24-3)11-16(13-21)14(2)23-18-8-6-5-7-17(18)22/h5-12,23H,2,4,22H2,1,3H3/b16-11+
InChIKeyLSKNZCVOVRXRBL-LFIBNONCSA-N
XLogP4.21
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(2-amino-5-methylanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
CID 6243974
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
(2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
CID 126341349
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The IUPAC name of (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (CID 6046683) is (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.
What is the SMILES notation for (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The canonical SMILES for (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is C=C(Nc1ccccc1N)/C(C#N)=C/c1ccc(OCC)c(OC)c1.
What is the InChIKey of (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
The InChIKey is LSKNZCVOVRXRBL-LFIBNONCSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-25-19-10-9-15(12-20(19)24-3)11-16(13-21)14(2)23-18-8-6-5-7-17(18)22/h5-12,23H,2,4,22H2,1,3H3/b16-11+.
What are the key properties of (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?
(2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile has a molecular weight of 335.41 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-aminoanilino)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is sourced from PubChem (CID 6046683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).