N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

C24H32N4O3 — CID 5439780

IUPACN-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1
InChIInChI=1S/C24H32N4O3/c1-4-31-22-12-10-21(11-13-22)28-17(2)14-19(18(28)3)16-25-27-24(30)15-23(29)26-20-8-6-5-7-9-20/h10-14,16,20H,4-9,15H2,1-3H3,(H,26,29)(H,27,30)/b25-16-
InChIKeyLFLXUTZUIHTJAW-XYGWBWBKSA-N
MW424.55 g/mol
LogP3.78
Rot. Bonds8

About N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide

N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (PubChem CID 5439780) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
PubChem CID5439780
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1
InChIInChI=1S/C24H32N4O3/c1-4-31-22-12-10-21(11-13-22)28-17(2)14-19(18(28)3)16-25-27-24(30)15-23(29)26-20-8-6-5-7-9-20/h10-14,16,20H,4-9,15H2,1-3H3,(H,26,29)(H,27,30)/b25-16-
InChIKeyLFLXUTZUIHTJAW-XYGWBWBKSA-N
XLogP3.78
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The IUPAC name of N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide (CID 5439780) is N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide.
What is the SMILES notation for N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The canonical SMILES for N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1.
What is the InChIKey of N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
The InChIKey is LFLXUTZUIHTJAW-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-31-22-12-10-21(11-13-22)28-17(2)14-19(18(28)3)16-25-27-24(30)15-23(29)26-20-8-6-5-7-9-20/h10-14,16,20H,4-9,15H2,1-3H3,(H,26,29)(H,27,30)/b25-16-.
What are the key properties of N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide?
N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide has a molecular weight of 424.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide is sourced from PubChem (CID 5439780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).