2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide

C17H22Br2N2O2 — CID 6384113

IUPAC2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide
SMILESCCCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C17H22Br2N2O2/c1-4-10-23-13-8-6-12(7-9-13)14(5-2)20-21-15(22)16(3)11-17(16,18)19/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/b20-14+
InChIKeyJZJCPZOBTUPRMA-XSFVSMFZSA-N
MW446.18 g/mol
LogP4.60
Rot. Bonds7

About 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide

2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide (PubChem CID 6384113) has the molecular formula C17H22Br2N2O2 and a molecular weight of 446.18 g/mol. Its IUPAC name is 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide
PubChem CID6384113
Molecular FormulaC17H22Br2N2O2
Molecular Weight446.18 g/mol
Exact Mass444.00
IUPAC Name2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide
SMILESCCCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C17H22Br2N2O2/c1-4-10-23-13-8-6-12(7-9-13)14(5-2)20-21-15(22)16(3)11-17(16,18)19/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/b20-14+
InChIKeyJZJCPZOBTUPRMA-XSFVSMFZSA-N
XLogP4.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide (CID 6384113) is 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide is CCCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1.
What is the InChIKey of 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide?
The InChIKey is JZJCPZOBTUPRMA-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H22Br2N2O2/c1-4-10-23-13-8-6-12(7-9-13)14(5-2)20-21-15(22)16(3)11-17(16,18)19/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/b20-14+.
What are the key properties of 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide?
2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide has a molecular weight of 446.18 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-methyl-N-[(E)-1-(4-propoxyphenyl)propylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 6384113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).