N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide

C25H31Br2FN2O2 — CID 18434123

IUPACN-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
SMILESBr.C=CCN(C)CCCCCCN(C(C)=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C25H30BrFN2O2.BrH/c1-4-15-28(3)16-7-5-6-8-17-29(19(2)30)24-14-11-21(18-23(24)27)25(31)20-9-12-22(26)13-10-20;/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1H
InChIKeyDAKAWTCJPJHSJF-UHFFFAOYSA-N
MW570.34 g/mol
LogP6.43
Rot. Bonds12

About N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide

N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide (PubChem CID 18434123) has the molecular formula C25H31Br2FN2O2 and a molecular weight of 570.34 g/mol. Its IUPAC name is N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
PubChem CID18434123
Molecular FormulaC25H31Br2FN2O2
Molecular Weight570.34 g/mol
Exact Mass568.07
IUPAC NameN-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
SMILESBr.C=CCN(C)CCCCCCN(C(C)=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C25H30BrFN2O2.BrH/c1-4-15-28(3)16-7-5-6-8-17-29(19(2)30)24-14-11-21(18-23(24)27)25(31)20-9-12-22(26)13-10-20;/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1H
InChIKeyDAKAWTCJPJHSJF-UHFFFAOYSA-N
XLogP6.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.34
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
(4-fluorophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone
CID 54007184

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide?
The IUPAC name of N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide (CID 18434123) is N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide.
What is the SMILES notation for N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide?
The canonical SMILES for N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide is Br.C=CCN(C)CCCCCCN(C(C)=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide?
The InChIKey is DAKAWTCJPJHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O2.BrH/c1-4-15-28(3)16-7-5-6-8-17-29(19(2)30)24-14-11-21(18-23(24)27)25(31)20-9-12-22(26)13-10-20;/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1H.
What are the key properties of N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide?
N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide has a molecular weight of 570.34 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide is sourced from PubChem (CID 18434123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).