(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide

C18H26BrNO2 — CID 1183401

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1Br
InChIInChI=1S/C18H26BrNO2/c1-13(2)11-20(12-14(3)4)18(21)9-7-15-6-8-17(22-5)16(19)10-15/h6-10,13-14H,11-12H2,1-5H3/b9-7+
InChIKeyOUNPIBMPRKGZAI-VQHVLOKHSA-N
MW368.32 g/mol
LogP4.61
Rot. Bonds7

About (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide (PubChem CID 1183401) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
PubChem CID1183401
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1Br
InChIInChI=1S/C18H26BrNO2/c1-13(2)11-20(12-14(3)4)18(21)9-7-15-6-8-17(22-5)16(19)10-15/h6-10,13-14H,11-12H2,1-5H3/b9-7+
InChIKeyOUNPIBMPRKGZAI-VQHVLOKHSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide (CID 1183401) is (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide?
The InChIKey is OUNPIBMPRKGZAI-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-13(2)11-20(12-14(3)4)18(21)9-7-15-6-8-17(22-5)16(19)10-15/h6-10,13-14H,11-12H2,1-5H3/b9-7+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide has a molecular weight of 368.32 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 1183401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).