(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide

C17H25BrN2O — CID 110408198

IUPAC(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide
SMILESCC(C)/C(=C\C(=O)NCCCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13(2)16(14-6-8-15(18)9-7-14)12-17(21)19-10-5-11-20(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)/b16-12+
InChIKeyIKWOVPNIMBMKBX-FOWTUZBSSA-N
MW353.30 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide

(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide (PubChem CID 110408198) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide
PubChem CID110408198
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide
SMILESCC(C)/C(=C\C(=O)NCCCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13(2)16(14-6-8-15(18)9-7-14)12-17(21)19-10-5-11-20(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)/b16-12+
InChIKeyIKWOVPNIMBMKBX-FOWTUZBSSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide (CID 110408198) is (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide is CC(C)/C(=C\C(=O)NCCCN(C)C)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide?
The InChIKey is IKWOVPNIMBMKBX-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(2)16(14-6-8-15(18)9-7-14)12-17(21)19-10-5-11-20(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,21)/b16-12+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide?
(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide has a molecular weight of 353.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide is sourced from PubChem (CID 110408198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).