N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide

C20H21ClN2O4 — CID 3355735

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O4/c1-13-10-16(21)6-8-17(13)25-9-3-4-20(24)23-22-14(2)15-5-7-18-19(11-15)27-12-26-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyMLVJXTBGBRZBSQ-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.08
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide (PubChem CID 3355735) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
PubChem CID3355735
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
SMILESCC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O4/c1-13-10-16(21)6-8-17(13)25-9-3-4-20(24)23-22-14(2)15-5-7-18-19(11-15)27-12-26-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyMLVJXTBGBRZBSQ-UHFFFAOYSA-N
XLogP4.08
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.08
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

4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846
N-[1-(4-aminophenyl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 5076363
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
4-(4-chloro-2-methylphenoxy)-N-[1-(5-methylthiophen-2-yl)ethylideneamino]butanamide
CID 4279767
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3405281
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646
2,4-dichloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4521361
N-[4-[(Z)-N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6015814
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-pyridin-3-ylethylideneamino]butanamide
CID 6028022
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
4-(2,4-dichlorophenoxy)-N-(1-naphthalen-2-ylethylideneamino)butanamide
CID 4284364
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide (CID 3355735) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide is CC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide?
The InChIKey is MLVJXTBGBRZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-10-16(21)6-8-17(13)25-9-3-4-20(24)23-22-14(2)15-5-7-18-19(11-15)27-12-26-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide has a molecular weight of 388.85 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide is sourced from PubChem (CID 3355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).