(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C16H23BrN2O3 — CID 2425873

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCN(C)CC2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15-13(17)10-12(11-14(15)21-3)16(20)19-7-5-6-18(2)8-9-19/h10-11H,4-9H2,1-3H3
InChIKeyONSYUCMUTRNSDK-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.63
Rot. Bonds4

About (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 2425873) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID2425873
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCN(C)CC2)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15-13(17)10-12(11-14(15)21-3)16(20)19-7-5-6-18(2)8-9-19/h10-11H,4-9H2,1-3H3
InChIKeyONSYUCMUTRNSDK-UHFFFAOYSA-N
XLogP2.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 2425873) is (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1c(Br)cc(C(=O)N2CCCN(C)CC2)cc1OC.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ONSYUCMUTRNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-4-22-15-13(17)10-12(11-14(15)21-3)16(20)19-7-5-6-18(2)8-9-19/h10-11H,4-9H2,1-3H3.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 371.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 2425873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).