1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one

C20H31N3O — CID 119738115

IUPAC1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC1CN(C)c2ccccc2N(C(=O)CC(C)C2CCNCC2)C1
InChIInChI=1S/C20H31N3O/c1-15-13-22(3)18-6-4-5-7-19(18)23(14-15)20(24)12-16(2)17-8-10-21-11-9-17/h4-7,15-17,21H,8-14H2,1-3H3
InChIKeyMFBUYIIGVGCNQK-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.13
Rot. Bonds3

About 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one

1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one (PubChem CID 119738115) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
PubChem CID119738115
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC1CN(C)c2ccccc2N(C(=O)CC(C)C2CCNCC2)C1
InChIInChI=1S/C20H31N3O/c1-15-13-22(3)18-6-4-5-7-19(18)23(14-15)20(24)12-16(2)17-8-10-21-11-9-17/h4-7,15-17,21H,8-14H2,1-3H3
InChIKeyMFBUYIIGVGCNQK-UHFFFAOYSA-N
XLogP3.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one (CID 119738115) is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one is CC1CN(C)c2ccccc2N(C(=O)CC(C)C2CCNCC2)C1.
What is the InChIKey of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one?
The InChIKey is MFBUYIIGVGCNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15-13-22(3)18-6-4-5-7-19(18)23(14-15)20(24)12-16(2)17-8-10-21-11-9-17/h4-7,15-17,21H,8-14H2,1-3H3.
What are the key properties of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one?
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one has a molecular weight of 329.49 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119738115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).