N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

C24H27N3O2 — CID 6908234

IUPACN-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C24H27N3O2/c1-2-3-4-9-18-29-21-14-12-20(13-15-21)19-25-26-24(28)22-10-5-6-11-23(22)27-16-7-8-17-27/h5-8,10-17,19H,2-4,9,18H2,1H3,(H,26,28)/b25-19+
InChIKeyISHZRUSJEWOWKH-NCELDCMTSA-N
MW389.50 g/mol
LogP5.20
Rot. Bonds10

About N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 6908234) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID6908234
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C24H27N3O2/c1-2-3-4-9-18-29-21-14-12-20(13-15-21)19-25-26-24(28)22-10-5-6-11-23(22)27-16-7-8-17-27/h5-8,10-17,19H,2-4,9,18H2,1H3,(H,26,28)/b25-19+
InChIKeyISHZRUSJEWOWKH-NCELDCMTSA-N
XLogP5.20
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249
1-methyl-2-oxo-N-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 110523605
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 19660274
N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6115725
N-[(4-octoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2329565
N-(benzylideneamino)-2,4-dihexoxybenzamide
CID 162378074
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 6908234) is N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is CCCCCCOc1ccc(/C=N/NC(=O)c2ccccc2-n2cccc2)cc1.
What is the InChIKey of N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is ISHZRUSJEWOWKH-NCELDCMTSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-2-3-4-9-18-29-21-14-12-20(13-15-21)19-25-26-24(28)22-10-5-6-11-23(22)27-16-7-8-17-27/h5-8,10-17,19H,2-4,9,18H2,1H3,(H,26,28)/b25-19+.
What are the key properties of N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 389.50 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6908234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).