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

C15H19BrN2O2 — CID 64884172

IUPAC1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-10-7-13(19)17-15(2,3)14(20)18(10)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,19)
InChIKeyOJFUTWNRFHFNGQ-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.46
Rot. Bonds2

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

1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (PubChem CID 64884172) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
PubChem CID64884172
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-10-7-13(19)17-15(2,3)14(20)18(10)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,19)
InChIKeyOJFUTWNRFHFNGQ-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882490
3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882035
1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64882419
1-[(5-chlorothiophen-2-yl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64883397
1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64879076
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
1-(2-methoxyethyl)-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64883200
3,3,7-trimethyl-1-(3-methylbutyl)-1,4-diazepane-2,5-dione
CID 64883002
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 76875677
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
1-hexyl-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64883585
4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63607709

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (CID 64884172) is 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The InChIKey is OJFUTWNRFHFNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-10-7-13(19)17-15(2,3)14(20)18(10)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,19).
What are the key properties of 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione has a molecular weight of 339.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).