3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide

C17H18ClN3O2 — CID 110512249

IUPAC3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2cccc(N)c2)cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-11(2)23-16-7-6-12(8-15(16)18)10-20-21-17(22)13-4-3-5-14(19)9-13/h3-11H,19H2,1-2H3,(H,21,22)/b20-10-
InChIKeyJOFCBGQZDFGAIC-JMIUGGIZSA-N
MW331.80 g/mol
LogP3.47
Rot. Bonds5

About 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide

3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide (PubChem CID 110512249) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
PubChem CID110512249
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2cccc(N)c2)cc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-11(2)23-16-7-6-12(8-15(16)18)10-20-21-17(22)13-4-3-5-14(19)9-13/h3-11H,19H2,1-2H3,(H,21,22)/b20-10-
InChIKeyJOFCBGQZDFGAIC-JMIUGGIZSA-N
XLogP3.47
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 5131148
3-amino-N-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]benzamide
CID 110512173
3-amino-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 110512312
3-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5456482
N-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4675268
N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3850577
3-amino-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]benzamide
CID 110512153
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804715
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507236
2-chloro-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509304
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
N-[(3,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 5069524

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide (CID 110512249) is 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide is CC(C)Oc1ccc(/C=N\NC(=O)c2cccc(N)c2)cc1Cl.
What is the InChIKey of 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The InChIKey is JOFCBGQZDFGAIC-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-11(2)23-16-7-6-12(8-15(16)18)10-20-21-17(22)13-4-3-5-14(19)9-13/h3-11H,19H2,1-2H3,(H,21,22)/b20-10-.
What are the key properties of 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide has a molecular weight of 331.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 110512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).