N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide

C20H29N3O4 — CID 135521582

IUPACN-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)ccc1O
InChIInChI=1S/C20H29N3O4/c1-2-27-18-13-15(11-12-17(18)24)14-21-23-20(26)10-6-9-19(25)22-16-7-4-3-5-8-16/h11-14,16,24H,2-10H2,1H3,(H,22,25)(H,23,26)/b21-14+
InChIKeyIROGOCUNJQAYDQ-KGENOOAVSA-N
MW375.47 g/mol
LogP2.86
Rot. Bonds9

About N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide

N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide (PubChem CID 135521582) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide
PubChem CID135521582
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)ccc1O
InChIInChI=1S/C20H29N3O4/c1-2-27-18-13-15(11-12-17(18)24)14-21-23-20(26)10-6-9-19(25)22-16-7-4-3-5-8-16/h11-14,16,24H,2-10H2,1H3,(H,22,25)(H,23,26)/b21-14+
InChIKeyIROGOCUNJQAYDQ-KGENOOAVSA-N
XLogP2.86
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide?
The IUPAC name of N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide (CID 135521582) is N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide?
The canonical SMILES for N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide is CCOc1cc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)ccc1O.
What is the InChIKey of N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide?
The InChIKey is IROGOCUNJQAYDQ-KGENOOAVSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-27-18-13-15(11-12-17(18)24)14-21-23-20(26)10-6-9-19(25)22-16-7-4-3-5-8-16/h11-14,16,24H,2-10H2,1H3,(H,22,25)(H,23,26)/b21-14+.
What are the key properties of N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide?
N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide has a molecular weight of 375.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 135521582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).