3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione

C19H29N3O2 — CID 22312580

IUPAC3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)(C)CN1C(=O)C(N)C(=O)N(CC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29N3O2/c1-18(2,3)11-21-13-9-7-8-10-14(13)22(12-19(4,5)6)17(24)15(20)16(21)23/h7-10,15H,11-12,20H2,1-6H3
InChIKeyLUQQKWMUZVLMAI-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.79
Rot. Bonds2

About 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione

3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 22312580) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione
PubChem CID22312580
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione
SMILESCC(C)(C)CN1C(=O)C(N)C(=O)N(CC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29N3O2/c1-18(2,3)11-21-13-9-7-8-10-14(13)22(12-19(4,5)6)17(24)15(20)16(21)23/h7-10,15H,11-12,20H2,1-6H3
InChIKeyLUQQKWMUZVLMAI-UHFFFAOYSA-N
XLogP2.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10615907
(3S)-3-amino-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10640683
10-(2,2-dimethylpropyl)phenothiazine
CID 69273925
CID 11345973
CID 11345973
(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
CID 10689552
(2S)-N-[1,5-bis(2,2-dimethylpropyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentyl-2-hydroxyacetyl)amino]propanamide
CID 22984269
2,2-dimethyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
CID 79630892
3-(2,2-dimethylpropyl)-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 14068960
1-[5,10-bis(2,2-dimethylpropyl)-2,3,4-trimethylphenazin-1-yl]ethanone
CID 155339044
3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one
CID 114997647
2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 10114275

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione (CID 22312580) is 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione is CC(C)(C)CN1C(=O)C(N)C(=O)N(CC(C)(C)C)c2ccccc21.
What is the InChIKey of 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is LUQQKWMUZVLMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2,3)11-21-13-9-7-8-10-14(13)22(12-19(4,5)6)17(24)15(20)16(21)23/h7-10,15H,11-12,20H2,1-6H3.
What are the key properties of 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione?
3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 331.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,5-bis(2,2-dimethylpropyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 22312580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).