4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

C18H23N3O2 — CID 4930621

IUPAC4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCCCCCCOc1ccc(C(=O)NN=Cc2ccc[nH]2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-13-23-17-10-8-15(9-11-17)18(22)21-20-14-16-7-6-12-19-16/h6-12,14,19H,2-5,13H2,1H3,(H,21,22)
InChIKeyWSRUCLAIWXPQHO-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.74
Rot. Bonds9

About 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 4930621) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID4930621
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCCCCCCOc1ccc(C(=O)NN=Cc2ccc[nH]2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-13-23-17-10-8-15(9-11-17)18(22)21-20-14-16-7-6-12-19-16/h6-12,14,19H,2-5,13H2,1H3,(H,21,22)
InChIKeyWSRUCLAIWXPQHO-UHFFFAOYSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
CID 135770473
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
4-pentoxybenzohydrazide
CID 2727702

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 4930621) is 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is CCCCCCOc1ccc(C(=O)NN=Cc2ccc[nH]2)cc1.
What is the InChIKey of 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is WSRUCLAIWXPQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-3-4-5-13-23-17-10-8-15(9-11-17)18(22)21-20-14-16-7-6-12-19-16/h6-12,14,19H,2-5,13H2,1H3,(H,21,22).
What are the key properties of 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 313.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 4930621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).