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

C18H21BrN2O — CID 5432806

IUPAC3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
SMILESC=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C)c(Br)c2)C1
InChIInChI=1S/C18H21BrN2O/c1-11(2)14-7-6-13(4)17(10-14)20-21-18(22)15-8-5-12(3)16(19)9-15/h5-6,8-9,14H,1,7,10H2,2-4H3,(H,21,22)/b20-17-/t14-/m0/s1
InChIKeyOTHVVLVGHWSGID-UXPDKRSESA-N
MW361.28 g/mol
LogP4.78
Rot. Bonds3

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

3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide (PubChem CID 5432806) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
PubChem CID5432806
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
SMILESC=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C)c(Br)c2)C1
InChIInChI=1S/C18H21BrN2O/c1-11(2)14-7-6-13(4)17(10-14)20-21-18(22)15-8-5-12(3)16(19)9-15/h5-6,8-9,14H,1,7,10H2,2-4H3,(H,21,22)/b20-17-/t14-/m0/s1
InChIKeyOTHVVLVGHWSGID-UXPDKRSESA-N
XLogP4.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxy-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6314278
4-hydroxy-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6510708
N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6141737
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
2,5-dimethyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]furan-3-carboxamide
CID 8518721
2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 5433075
4-[2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
CID 8971356
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
(1S)-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,2-diphenylcyclopropane-1-carboxamide
CID 7428888
(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237800
N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide (CID 5432806) is 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide is C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C)c(Br)c2)C1.
What is the InChIKey of 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The InChIKey is OTHVVLVGHWSGID-UXPDKRSESA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-11(2)14-7-6-13(4)17(10-14)20-21-18(22)15-8-5-12(3)16(19)9-15/h5-6,8-9,14H,1,7,10H2,2-4H3,(H,21,22)/b20-17-/t14-/m0/s1.
What are the key properties of 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide has a molecular weight of 361.28 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide is sourced from PubChem (CID 5432806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).