N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide

C23H24N4O5 — CID 5076013

IUPACN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H24N4O5/c28-21(25-16-6-2-1-3-7-16)17-8-4-5-9-18(17)26-22(29)23(30)27-24-13-15-10-11-19-20(12-15)32-14-31-19/h4-5,8-13,16H,1-3,6-7,14H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIGQJHPMYSAAPQK-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.57
Rot. Bonds5

About N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide (PubChem CID 5076013) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
PubChem CID5076013
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H24N4O5/c28-21(25-16-6-2-1-3-7-16)17-8-4-5-9-18(17)26-22(29)23(30)27-24-13-15-10-11-19-20(12-15)32-14-31-19/h4-5,8-13,16H,1-3,6-7,14H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIGQJHPMYSAAPQK-UHFFFAOYSA-N
XLogP2.57
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(4-chlorophenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 3571504
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]oxamide
CID 6260851
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 4207988
N'-[(Z)-(4-butoxyphenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 6009307
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5211946
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 6117407
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
CID 3937826
[3-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4057030
N-[2-(cyclohexylcarbamoyl)phenyl]-N'-[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 3520611
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 4225711

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide (CID 5076013) is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide is O=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide?
The InChIKey is IGQJHPMYSAAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c28-21(25-16-6-2-1-3-7-16)17-8-4-5-9-18(17)26-22(29)23(30)27-24-13-15-10-11-19-20(12-15)32-14-31-19/h4-5,8-13,16H,1-3,6-7,14H2,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide has a molecular weight of 436.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide is sourced from PubChem (CID 5076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).