N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide

C21H19N3O4 — CID 5387144

IUPACN-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
SMILESC/C(=N/NC(=O)CC(=O)Nc1ccc(C)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19N3O4/c1-13-7-9-16(10-8-13)22-19(25)12-20(26)24-23-14(2)17-11-15-5-3-4-6-18(15)28-21(17)27/h3-11H,12H2,1-2H3,(H,22,25)(H,24,26)/b23-14-
InChIKeyCIROXRXBTBDTEN-UCQKPKSFSA-N
MW377.40 g/mol
LogP2.97
Rot. Bonds5

About N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide

N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide (PubChem CID 5387144) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
PubChem CID5387144
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
SMILESC/C(=N/NC(=O)CC(=O)Nc1ccc(C)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19N3O4/c1-13-7-9-16(10-8-13)22-19(25)12-20(26)24-23-14(2)17-11-15-5-3-4-6-18(15)28-21(17)27/h3-11H,12H2,1-2H3,(H,22,25)(H,24,26)/b23-14-
InChIKeyCIROXRXBTBDTEN-UCQKPKSFSA-N
XLogP2.97
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]acetamide
CID 9316740
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-[2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl]-2-oxochromene-3-carboxamide
CID 16814897
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 5465238
N-[2-(4-methylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 20857004
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 3632936
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide (CID 5387144) is N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide is C/C(=N/NC(=O)CC(=O)Nc1ccc(C)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide?
The InChIKey is CIROXRXBTBDTEN-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-7-9-16(10-8-13)22-19(25)12-20(26)24-23-14(2)17-11-15-5-3-4-6-18(15)28-21(17)27/h3-11H,12H2,1-2H3,(H,22,25)(H,24,26)/b23-14-.
What are the key properties of N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide?
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide has a molecular weight of 377.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide is sourced from PubChem (CID 5387144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).