(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C19H30N4O2 — CID 163293286

About (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163293286) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 163293286
• Molecular Formula: C19H30N4O2
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.24
• IUPAC Name: (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
• SMILES: CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N(C)CCN(C)C
• InChI: InChI=1S/C19H30N4O2/c1-6-14(2)17-18(24)20-16-10-8-7-9-15(16)13-23(17)19(25)22(5)12-11-21(3)4/h7-10,14,17H,6,11-13H2,1-5H3,(H,20,24)/t14-,17-/m0/s1
• InChIKey: AQSUNZGTXIYGTQ-YOEHRIQHSA-N
• XLogP: 2.47
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163293286) is (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N(C)CCN(C)C.

What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is AQSUNZGTXIYGTQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-6-14(2)17-18(24)20-16-10-8-7-9-15(16)13-23(17)19(25)22(5)12-11-21(3)4/h7-10,14,17H,6,11-13H2,1-5H3,(H,20,24)/t14-,17-/m0/s1.

What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?

(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163293286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).