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

C19H19ClN2O4 — CID 3405281

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-11-8-15(20)5-7-16(11)26-13(3)19(23)22-21-12(2)14-4-6-17-18(9-14)25-10-24-17/h4-9,13H,10H2,1-3H3,(H,22,23)
InChIKeyKCARJBKVXYPJHT-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.68
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 3405281) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID3405281
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-11-8-15(20)5-7-16(11)26-13(3)19(23)22-21-12(2)14-4-6-17-18(9-14)25-10-24-17/h4-9,13H,10H2,1-3H3,(H,22,23)
InChIKeyKCARJBKVXYPJHT-UHFFFAOYSA-N
XLogP3.68
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3355735
N-[1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 4527145
2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
CID 4165286
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
2-(4-chloro-2-methylphenoxy)-N-[1-(2-chlorophenyl)ethylideneamino]propanamide
CID 3390414
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-1-naphthalen-2-ylethylideneamino]propanamide
CID 7114974
2-(4-chloro-2-methylphenoxy)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 5122020
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 4113507
N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 28873113

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide (CID 3405281) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide is CC(=NNC(=O)C(C)Oc1ccc(Cl)cc1C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is KCARJBKVXYPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-11-8-15(20)5-7-16(11)26-13(3)19(23)22-21-12(2)14-4-6-17-18(9-14)25-10-24-17/h4-9,13H,10H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 374.82 g/mol, XLogP of 3.68, 5 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]-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 3405281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).