1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

C16H21BrN2O2 — CID 64882490

IUPAC1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-16(3)15(21)19(11(2)8-14(20)18-16)10-12-6-5-7-13(17)9-12/h5-7,9,11H,4,8,10H2,1-3H3,(H,18,20)
InChIKeyHCEXCDZBGKMMRE-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.85
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64882490) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64882490
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-16(3)15(21)19(11(2)8-14(20)18-16)10-12-6-5-7-13(17)9-12/h5-7,9,11H,4,8,10H2,1-3H3,(H,18,20)
InChIKeyHCEXCDZBGKMMRE-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64884172
1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64881729
3-ethyl-3,7-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 115982597
3-ethyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
CID 114014219
3-ethyl-3,7-dimethyl-1-(4-methylpentyl)-1,4-diazepane-2,5-dione
CID 83168869
3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882035
1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64879076
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
3-ethyl-3,7-dimethyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 103142054
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 76875677
1-benzyl-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64887381
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 64882490) is 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is HCEXCDZBGKMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-16(3)15(21)19(11(2)8-14(20)18-16)10-12-6-5-7-13(17)9-12/h5-7,9,11H,4,8,10H2,1-3H3,(H,18,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).