N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide

C20H27N3O3 — CID 4617728

IUPACN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCCCOc1ccc(C=NNC(=O)Cc2cccn2C)cc1OCC
InChIInChI=1S/C20H27N3O3/c1-4-6-12-26-18-10-9-16(13-19(18)25-5-2)15-21-22-20(24)14-17-8-7-11-23(17)3/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,22,24)
InChIKeyYSILYPPPUXJLRN-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.30
Rot. Bonds10

About N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide

N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 4617728) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID4617728
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCCCOc1ccc(C=NNC(=O)Cc2cccn2C)cc1OCC
InChIInChI=1S/C20H27N3O3/c1-4-6-12-26-18-10-9-16(13-19(18)25-5-2)15-21-22-20(24)14-17-8-7-11-23(17)3/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,22,24)
InChIKeyYSILYPPPUXJLRN-UHFFFAOYSA-N
XLogP3.30
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(4-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 697334
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 110505837
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4242153
N-[2-[2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4289285
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 110524963

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide (CID 4617728) is N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide is CCCCOc1ccc(C=NNC(=O)Cc2cccn2C)cc1OCC.
What is the InChIKey of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is YSILYPPPUXJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-6-12-26-18-10-9-16(13-19(18)25-5-2)15-21-22-20(24)14-17-8-7-11-23(17)3/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,22,24).
What are the key properties of N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 357.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 4617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).