5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H31N3O2 — CID 3088590

IUPAC5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)CN(CC(=O)N1c2ccccc2NC(=O)CC1C)CC(C)C
InChIInChI=1S/C20H31N3O2/c1-14(2)11-22(12-15(3)4)13-20(25)23-16(5)10-19(24)21-17-8-6-7-9-18(17)23/h6-9,14-16H,10-13H2,1-5H3,(H,21,24)
InChIKeyZMXKCODNUGRFMW-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.36
Rot. Bonds6

About 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 3088590) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID3088590
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)CN(CC(=O)N1c2ccccc2NC(=O)CC1C)CC(C)C
InChIInChI=1S/C20H31N3O2/c1-14(2)11-22(12-15(3)4)13-20(25)23-16(5)10-19(24)21-17-8-6-7-9-18(17)23/h6-9,14-16H,10-13H2,1-5H3,(H,21,24)
InChIKeyZMXKCODNUGRFMW-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 3088590) is 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)CN(CC(=O)N1c2ccccc2NC(=O)CC1C)CC(C)C.
What is the InChIKey of 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ZMXKCODNUGRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)11-22(12-15(3)4)13-20(25)23-16(5)10-19(24)21-17-8-6-7-9-18(17)23/h6-9,14-16H,10-13H2,1-5H3,(H,21,24).
What are the key properties of 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 345.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(2-methylpropyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 3088590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).