N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide

C13H15ClN2O3 — CID 9154143

IUPACN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)CC(=O)N/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H15ClN2O3/c1-8(2)3-12(17)16-15-6-9-4-10(14)13-11(5-9)18-7-19-13/h4-6,8H,3,7H2,1-2H3,(H,16,17)/b15-6-
InChIKeyWGPVPHNOSOWJRX-UUASQNMZSA-N
MW282.73 g/mol
LogP2.56
Rot. Bonds4

About N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide (PubChem CID 9154143) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
PubChem CID9154143
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)CC(=O)N/N=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H15ClN2O3/c1-8(2)3-12(17)16-15-6-9-4-10(14)13-11(5-9)18-7-19-13/h4-6,8H,3,7H2,1-2H3,(H,16,17)/b15-6-
InChIKeyWGPVPHNOSOWJRX-UUASQNMZSA-N
XLogP2.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8869389
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9214440
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 9145688
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
CID 77013491
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9142358
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide?
The IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide (CID 9154143) is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide is CC(C)CC(=O)N/N=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide?
The InChIKey is WGPVPHNOSOWJRX-UUASQNMZSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8(2)3-12(17)16-15-6-9-4-10(14)13-11(5-9)18-7-19-13/h4-6,8H,3,7H2,1-2H3,(H,16,17)/b15-6-.
What are the key properties of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide?
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide has a molecular weight of 282.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 9154143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).