(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C23H19ClN4O2 — CID 108827797

IUPAC(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2/c1-30-22-12-7-17(24)13-21(22)28-23(29)16(14-25)15-26-18-8-10-20(11-9-18)27-19-5-3-2-4-6-19/h2-13,15,26-27H,1H3,(H,28,29)/b16-15-
InChIKeyQKEUKBSWAOJEQB-NXVVXOECSA-N
MW418.88 g/mol
LogP5.55
Rot. Bonds7

About (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108827797) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108827797
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2/c1-30-22-12-7-17(24)13-21(22)28-23(29)16(14-25)15-26-18-8-10-20(11-9-18)27-19-5-3-2-4-6-19/h2-13,15,26-27H,1H3,(H,28,29)/b16-15-
InChIKeyQKEUKBSWAOJEQB-NXVVXOECSA-N
XLogP5.55
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', '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)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108827922
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108827707
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108827677
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108827797) is (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is QKEUKBSWAOJEQB-NXVVXOECSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-30-22-12-7-17(24)13-21(22)28-23(29)16(14-25)15-26-18-8-10-20(11-9-18)27-19-5-3-2-4-6-19/h2-13,15,26-27H,1H3,(H,28,29)/b16-15-.
What are the key properties of (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 418.88 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108827797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).