2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide

C21H25BrClN3O — CID 92652579

IUPAC2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide
SMILESCCCCCC/C(=N\NC(=O)CNc1ccc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C21H25BrClN3O/c1-2-3-4-8-11-19(16-9-6-5-7-10-16)25-26-21(27)15-24-20-13-12-17(23)14-18(20)22/h5-7,9-10,12-14,24H,2-4,8,11,15H2,1H3,(H,26,27)/b25-19+
InChIKeyMOSRBQWVPYZURP-NCELDCMTSA-N
MW450.81 g/mol
LogP6.01
Rot. Bonds10

About 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide

2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide (PubChem CID 92652579) has the molecular formula C21H25BrClN3O and a molecular weight of 450.81 g/mol. Its IUPAC name is 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide
PubChem CID92652579
Molecular FormulaC21H25BrClN3O
Molecular Weight450.81 g/mol
Exact Mass449.09
IUPAC Name2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide
SMILESCCCCCC/C(=N\NC(=O)CNc1ccc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C21H25BrClN3O/c1-2-3-4-8-11-19(16-9-6-5-7-10-16)25-26-21(27)15-24-20-13-12-17(23)14-18(20)22/h5-7,9-10,12-14,24H,2-4,8,11,15H2,1H3,(H,26,27)/b25-19+
InChIKeyMOSRBQWVPYZURP-NCELDCMTSA-N
XLogP6.01
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-bromo-4-chloroanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 7228655
N-(1-phenylpentylideneamino)octanamide
CID 4676930
2-(2-bromo-4-chloroanilino)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4037059
methyl N-[(Z)-1-phenylhexadecylideneamino]carbamate
CID 127261696
N-[(E)-1-(3-chlorophenyl)propylideneamino]nonanamide
CID 6063002
2-bromo-4-chloro-N-octylaniline
CID 81263323
2-bromo-4-chloro-N-decylaniline
CID 81271334
N-[(E)-1-(4-chlorophenyl)propylideneamino]hexanamide
CID 6029977
2-(4-bromophenyl)-N-[(Z)-1-(4-chlorophenyl)pentylideneamino]acetamide
CID 27524437
2-(2-bromo-4-chloroanilino)-N-(cyclooctylideneamino)acetamide
CID 2843077
N-[(E)-1-(2,4-dichlorophenyl)propylideneamino]nonanamide
CID 6023036
N-[1-(2,4-dichlorophenyl)propylideneamino]nonanamide
CID 4154549

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide (CID 92652579) is 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide is CCCCCC/C(=N\NC(=O)CNc1ccc(Cl)cc1Br)c1ccccc1.
What is the InChIKey of 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide?
The InChIKey is MOSRBQWVPYZURP-NCELDCMTSA-N. The full InChI is InChI=1S/C21H25BrClN3O/c1-2-3-4-8-11-19(16-9-6-5-7-10-16)25-26-21(27)15-24-20-13-12-17(23)14-18(20)22/h5-7,9-10,12-14,24H,2-4,8,11,15H2,1H3,(H,26,27)/b25-19+.
What are the key properties of 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide?
2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide has a molecular weight of 450.81 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloroanilino)-N-[(E)-1-phenylheptylideneamino]acetamide is sourced from PubChem (CID 92652579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).