(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide

C18H25BrN2O2 — CID 110609771

IUPAC(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide
SMILESCC(=O)NCCCCNC(=O)/C=C(/c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H25BrN2O2/c1-13(2)17(15-6-8-16(19)9-7-15)12-18(23)21-11-5-4-10-20-14(3)22/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)/b17-12+
InChIKeyMXJJPQJMEHSIME-SFQUDFHCSA-N
MW381.31 g/mol
LogP3.52
Rot. Bonds8

About (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide

(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide (PubChem CID 110609771) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide
PubChem CID110609771
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide
SMILESCC(=O)NCCCCNC(=O)/C=C(/c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H25BrN2O2/c1-13(2)17(15-6-8-16(19)9-7-15)12-18(23)21-11-5-4-10-20-14(3)22/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)/b17-12+
InChIKeyMXJJPQJMEHSIME-SFQUDFHCSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
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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Related Compounds

(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide
CID 110408198
(E)-N-(3-acetamidopropyl)-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
CID 110630690
(E)-3-(4-bromophenyl)-N-cyclopropyl-4-methylpent-2-enamide
CID 110406396
N-(4-acetamidobutyl)-2-(4-bromophenyl)-3-methylbutanamide
CID 110356855
(E)-N-(3-acetamidopropyl)-3-phenylbut-2-enamide
CID 110309509
4-bromo-N-pentylbenzamide
CID 4167913
(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
CID 82308149
4-bromo-N-hexadecylbenzamide
CID 54791037
4-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
N-(6-acetamidohexyl)-2-iodoacetamide
CID 89340654
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-4-methyl-3-(4-methylphenyl)pent-2-enamide
CID 110423505
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide?
The IUPAC name of (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide (CID 110609771) is (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide is CC(=O)NCCCCNC(=O)/C=C(/c1ccc(Br)cc1)C(C)C.
What is the InChIKey of (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide?
The InChIKey is MXJJPQJMEHSIME-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-13(2)17(15-6-8-16(19)9-7-15)12-18(23)21-11-5-4-10-20-14(3)22/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,22)(H,21,23)/b17-12+.
What are the key properties of (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide?
(E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide has a molecular weight of 381.31 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamidobutyl)-3-(4-bromophenyl)-4-methylpent-2-enamide is sourced from PubChem (CID 110609771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).