N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide

C24H29BrN2O3 — CID 18434191

IUPACN-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC=O)c1
InChIInChI=1S/C24H29BrN2O3/c1-3-14-27(2)15-6-4-5-7-16-30-21-12-13-22(23(17-21)26-18-28)24(29)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3,(H,26,28)
InChIKeyVZCBXVIQWIRBIQ-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.31
Rot. Bonds14

About N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide

N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide (PubChem CID 18434191) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide.

Molecular Properties

Compound NameN-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
PubChem CID18434191
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC NameN-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC=O)c1
InChIInChI=1S/C24H29BrN2O3/c1-3-14-27(2)15-6-4-5-7-16-30-21-12-13-22(23(17-21)26-18-28)24(29)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3,(H,26,28)
InChIKeyVZCBXVIQWIRBIQ-UHFFFAOYSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 67684787
N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
CID 18434123
3-[6-[methyl(prop-2-enyl)amino]hexoxy]aniline
CID 140979271

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide?
The IUPAC name of N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide (CID 18434191) is N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide.
What is the SMILES notation for N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide?
The canonical SMILES for N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide is C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC=O)c1.
What is the InChIKey of N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide?
The InChIKey is VZCBXVIQWIRBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-3-14-27(2)15-6-4-5-7-16-30-21-12-13-22(23(17-21)26-18-28)24(29)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3,(H,26,28).
What are the key properties of N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide?
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide has a molecular weight of 473.41 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide is sourced from PubChem (CID 18434191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).