N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide

C27H34BrNO — CID 42702950

IUPACN-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide
SMILESCCCCC/C(=C\c1ccccc1)CN(C(=O)c1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C27H34BrNO/c1-2-3-6-14-23(19-22-12-7-4-8-13-22)21-29(26-17-9-5-10-18-26)27(30)24-15-11-16-25(28)20-24/h4,7-8,11-13,15-16,19-20,26H,2-3,5-6,9-10,14,17-18,21H2,1H3/b23-19+
InChIKeyKPDDQNXKCSXGPB-FCDQGJHFSA-N
MW468.48 g/mol
LogP7.89
Rot. Bonds9

About N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide

N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide (PubChem CID 42702950) has the molecular formula C27H34BrNO and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide
PubChem CID42702950
Molecular FormulaC27H34BrNO
Molecular Weight468.48 g/mol
Exact Mass467.18
IUPAC NameN-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide
SMILESCCCCC/C(=C\c1ccccc1)CN(C(=O)c1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C27H34BrNO/c1-2-3-6-14-23(19-22-12-7-4-8-13-22)21-29(26-17-9-5-10-18-26)27(30)24-15-11-16-25(28)20-24/h4,7-8,11-13,15-16,19-20,26H,2-3,5-6,9-10,14,17-18,21H2,1H3/b23-19+
InChIKeyKPDDQNXKCSXGPB-FCDQGJHFSA-N
XLogP7.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide?
The IUPAC name of N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide (CID 42702950) is N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide.
What is the SMILES notation for N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide?
The canonical SMILES for N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide is CCCCC/C(=C\c1ccccc1)CN(C(=O)c1cccc(Br)c1)C1CCCCC1.
What is the InChIKey of N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide?
The InChIKey is KPDDQNXKCSXGPB-FCDQGJHFSA-N. The full InChI is InChI=1S/C27H34BrNO/c1-2-3-6-14-23(19-22-12-7-4-8-13-22)21-29(26-17-9-5-10-18-26)27(30)24-15-11-16-25(28)20-24/h4,7-8,11-13,15-16,19-20,26H,2-3,5-6,9-10,14,17-18,21H2,1H3/b23-19+.
What are the key properties of N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide?
N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide has a molecular weight of 468.48 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide is sourced from PubChem (CID 42702950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).