(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide

C20H22N6O3 — CID 135270152

IUPAC(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide
SMILESC=N/C(N)=C(\N=C(/C)c1cccnc1)C(=O)Nc1cc(NC(C)=O)ccc1OC
InChIInChI=1S/C20H22N6O3/c1-12(14-6-5-9-23-11-14)24-18(19(21)22-3)20(28)26-16-10-15(25-13(2)27)7-8-17(16)29-4/h5-11H,3,21H2,1-2,4H3,(H,25,27)(H,26,28)/b19-18-,24-12+
InChIKeyCGDMKUKSYXLROV-UCUAOZJNSA-N
MW394.44 g/mol
LogP2.32
Rot. Bonds7

About (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide

(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide (PubChem CID 135270152) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide
PubChem CID135270152
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide
SMILESC=N/C(N)=C(\N=C(/C)c1cccnc1)C(=O)Nc1cc(NC(C)=O)ccc1OC
InChIInChI=1S/C20H22N6O3/c1-12(14-6-5-9-23-11-14)24-18(19(21)22-3)20(28)26-16-10-15(25-13(2)27)7-8-17(16)29-4/h5-11H,3,21H2,1-2,4H3,(H,25,27)(H,26,28)/b19-18-,24-12+
InChIKeyCGDMKUKSYXLROV-UCUAOZJNSA-N
XLogP2.32
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide (CID 135270152) is (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide is C=N/C(N)=C(\N=C(/C)c1cccnc1)C(=O)Nc1cc(NC(C)=O)ccc1OC.
What is the InChIKey of (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide?
The InChIKey is CGDMKUKSYXLROV-UCUAOZJNSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12(14-6-5-9-23-11-14)24-18(19(21)22-3)20(28)26-16-10-15(25-13(2)27)7-8-17(16)29-4/h5-11H,3,21H2,1-2,4H3,(H,25,27)(H,26,28)/b19-18-,24-12+.
What are the key properties of (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide?
(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide has a molecular weight of 394.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide is sourced from PubChem (CID 135270152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).