3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide

C18H21BrN2O2 — CID 6314278

IUPAC3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C18H21BrN2O2/c1-11(2)13-6-5-12(3)16(10-13)20-21-18(22)14-7-8-17(23-4)15(19)9-14/h5,7-9,13H,1,6,10H2,2-4H3,(H,21,22)/b20-16+
InChIKeyHEIKPSAECZNGHN-CAPFRKAQSA-N
MW377.28 g/mol
LogP4.48
Rot. Bonds4

About 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide

3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide (PubChem CID 6314278) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
PubChem CID6314278
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C18H21BrN2O2/c1-11(2)13-6-5-12(3)16(10-13)20-21-18(22)14-7-8-17(23-4)15(19)9-14/h5,7-9,13H,1,6,10H2,2-4H3,(H,21,22)/b20-16+
InChIKeyHEIKPSAECZNGHN-CAPFRKAQSA-N
XLogP4.48
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5432806
2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 5433075
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 38055725
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]urea
CID 71717411
3-bromo-4-methoxy-N-[(E)-(2-methyl-1-phenylpropylidene)amino]benzamide
CID 6314277
3-bromo-4-methoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150898
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
3-bromo-4-methoxy-N-(1-methylcyclobutyl)benzamide
CID 115766099
3-bromo-4-methoxy-N-(2-methylcyclopropyl)benzamide
CID 55210410
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide (CID 6314278) is 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide is C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(OC)c(Br)c2)C1.
What is the InChIKey of 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide?
The InChIKey is HEIKPSAECZNGHN-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-11(2)13-6-5-12(3)16(10-13)20-21-18(22)14-7-8-17(23-4)15(19)9-14/h5,7-9,13H,1,6,10H2,2-4H3,(H,21,22)/b20-16+.
What are the key properties of 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide?
3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide has a molecular weight of 377.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide is sourced from PubChem (CID 6314278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).