N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide

C24H31N3O — CID 134217388

IUPACN-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide
SMILESC=N/C(=C(\N=C(/C)N(CCCCO)C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31N3O/c1-19(2)27(17-11-12-18-28)20(3)26-24(22-15-9-6-10-16-22)23(25-4)21-13-7-5-8-14-21/h5-10,13-16,19,28H,4,11-12,17-18H2,1-3H3/b24-23-,26-20+
InChIKeyNPVSYMFSLNYMNR-LMQNXGCNSA-N
MW377.53 g/mol
LogP5.11
Rot. Bonds9

About N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide

N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide (PubChem CID 134217388) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide
PubChem CID134217388
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC NameN-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide
SMILESC=N/C(=C(\N=C(/C)N(CCCCO)C(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31N3O/c1-19(2)27(17-11-12-18-28)20(3)26-24(22-15-9-6-10-16-22)23(25-4)21-13-7-5-8-14-21/h5-10,13-16,19,28H,4,11-12,17-18H2,1-3H3/b24-23-,26-20+
InChIKeyNPVSYMFSLNYMNR-LMQNXGCNSA-N
XLogP5.11
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide?
The IUPAC name of N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide (CID 134217388) is N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide.
What is the SMILES notation for N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide?
The canonical SMILES for N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide is C=N/C(=C(\N=C(/C)N(CCCCO)C(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide?
The InChIKey is NPVSYMFSLNYMNR-LMQNXGCNSA-N. The full InChI is InChI=1S/C24H31N3O/c1-19(2)27(17-11-12-18-28)20(3)26-24(22-15-9-6-10-16-22)23(25-4)21-13-7-5-8-14-21/h5-10,13-16,19,28H,4,11-12,17-18H2,1-3H3/b24-23-,26-20+.
What are the key properties of N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide?
N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide has a molecular weight of 377.53 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide is sourced from PubChem (CID 134217388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).