4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one

C16H25N3O — CID 120565781

IUPAC4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
SMILESCC(N)CCC(=O)N1Cc2ccccc2N(C)CC1C
InChIInChI=1S/C16H25N3O/c1-12(17)8-9-16(20)19-11-14-6-4-5-7-15(14)18(3)10-13(19)2/h4-7,12-13H,8-11,17H2,1-3H3
InChIKeyHODUZLGHNHAPMQ-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.98
Rot. Bonds3

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

4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one (PubChem CID 120565781) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one.

Molecular Properties

Compound Name4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
PubChem CID120565781
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
SMILESCC(N)CCC(=O)N1Cc2ccccc2N(C)CC1C
InChIInChI=1S/C16H25N3O/c1-12(17)8-9-16(20)19-11-14-6-4-5-7-15(14)18(3)10-13(19)2/h4-7,12-13H,8-11,17H2,1-3H3
InChIKeyHODUZLGHNHAPMQ-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one?
The IUPAC name of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one (CID 120565781) is 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one.
What is the SMILES notation for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one?
The canonical SMILES for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one is CC(N)CCC(=O)N1Cc2ccccc2N(C)CC1C.
What is the InChIKey of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one?
The InChIKey is HODUZLGHNHAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(17)8-9-16(20)19-11-14-6-4-5-7-15(14)18(3)10-13(19)2/h4-7,12-13H,8-11,17H2,1-3H3.
What are the key properties of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one?
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one is sourced from PubChem (CID 120565781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).