2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide

C15H18Br2N2O2 — CID 17338093

IUPAC2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCC/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(OC)cc1
InChIInChI=1S/C15H18Br2N2O2/c1-4-12(10-5-7-11(21-3)8-6-10)18-19-13(20)14(2)9-15(14,16)17/h5-8H,4,9H2,1-3H3,(H,19,20)/b18-12+
InChIKeyNDPJFGVBMPIMJV-LDADJPATSA-N
MW418.13 g/mol
LogP3.82
Rot. Bonds5

About 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 17338093) has the molecular formula C15H18Br2N2O2 and a molecular weight of 418.13 g/mol. Its IUPAC name is 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID17338093
Molecular FormulaC15H18Br2N2O2
Molecular Weight418.13 g/mol
Exact Mass415.97
IUPAC Name2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCC/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(OC)cc1
InChIInChI=1S/C15H18Br2N2O2/c1-4-12(10-5-7-11(21-3)8-6-10)18-19-13(20)14(2)9-15(14,16)17/h5-8H,4,9H2,1-3H3,(H,19,20)/b18-12+
InChIKeyNDPJFGVBMPIMJV-LDADJPATSA-N
XLogP3.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 53.82
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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Related Compounds

N-[(E)-1-(4-methoxyphenyl)propylideneamino]pentanamide
CID 6379049
methyl N-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]carbamate
CID 8972630
N-[1-(4-methoxyphenyl)propylideneamino]-3-methylbenzamide
CID 840640
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]cyclohexanecarboxamide
CID 5411890
N-[1-(4-methoxyphenyl)propylideneamino]-4-phenylbenzamide
CID 5000617
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 6268412
N-[1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 5093411
N-[(E)-1-(4-methoxyphenyl)propylideneamino]decanamide
CID 6004456
2-chloro-N-[1-(4-methoxyphenyl)propylideneamino]benzamide
CID 4096350
3-fluoro-N-[1-(4-methoxyphenyl)propylideneamino]benzamide
CID 4286726
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]pyridine-3-carboxamide
CID 6062098
2-(3-bromophenoxy)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9059627

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide (CID 17338093) is 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide is CC/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(OC)cc1.
What is the InChIKey of 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is NDPJFGVBMPIMJV-LDADJPATSA-N. The full InChI is InChI=1S/C15H18Br2N2O2/c1-4-12(10-5-7-11(21-3)8-6-10)18-19-13(20)14(2)9-15(14,16)17/h5-8H,4,9H2,1-3H3,(H,19,20)/b18-12+.
What are the key properties of 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 418.13 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-[(E)-1-(4-methoxyphenyl)propylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 17338093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).