N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide

C37H36N4O6 — CID 5029040

IUPACN,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide
SMILESCOc1ccc(C=CC(=NNC(=O)CC(=O)NN=C(C=Cc2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36N4O6/c1-44-30-15-5-26(6-16-30)9-23-34(28-11-19-32(46-3)20-12-28)38-40-36(42)25-37(43)41-39-35(29-13-21-33(47-4)22-14-29)24-10-27-7-17-31(45-2)18-8-27/h5-24H,25H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyGSIHQKHTEPMITA-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.88
Rot. Bonds14

About N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide

N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide (PubChem CID 5029040) has the molecular formula C37H36N4O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide
PubChem CID5029040
Molecular FormulaC37H36N4O6
Molecular Weight632.72 g/mol
Exact Mass632.26
IUPAC NameN,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide
SMILESCOc1ccc(C=CC(=NNC(=O)CC(=O)NN=C(C=Cc2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36N4O6/c1-44-30-15-5-26(6-16-30)9-23-34(28-11-19-32(46-3)20-12-28)38-40-36(42)25-37(43)41-39-35(29-13-21-33(47-4)22-14-29)24-10-27-7-17-31(45-2)18-8-27/h5-24H,25H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyGSIHQKHTEPMITA-UHFFFAOYSA-N
XLogP5.88
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-[(Z)-[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]aniline
CID 45146558
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
CID 139198858
(E)-N-[2-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 7373376
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
N-[[(E)-1,3-diphenylprop-2-enylidene]amino]-2-phenylacetamide
CID 129460869
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide?
The IUPAC name of N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide (CID 5029040) is N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide is COc1ccc(C=CC(=NNC(=O)CC(=O)NN=C(C=Cc2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide?
The InChIKey is GSIHQKHTEPMITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O6/c1-44-30-15-5-26(6-16-30)9-23-34(28-11-19-32(46-3)20-12-28)38-40-36(42)25-37(43)41-39-35(29-13-21-33(47-4)22-14-29)24-10-27-7-17-31(45-2)18-8-27/h5-24H,25H2,1-4H3,(H,40,42)(H,41,43).
What are the key properties of N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide?
N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide has a molecular weight of 632.72 g/mol, XLogP of 5.88, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide is sourced from PubChem (CID 5029040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).