3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one

C14H21N3O — CID 124695776

IUPAC3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)CCN
InChIInChI=1S/C14H21N3O/c1-11-9-16(2)13-6-4-3-5-12(13)10-17(11)14(18)7-8-15/h3-6,11H,7-10,15H2,1-2H3/t11-/m0/s1
InChIKeyBACJQQDMYBUPCD-NSHDSACASA-N
MW247.34 g/mol
LogP1.20
Rot. Bonds2

About 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one (PubChem CID 124695776) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
PubChem CID124695776
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)CCN
InChIInChI=1S/C14H21N3O/c1-11-9-16(2)13-6-4-3-5-12(13)10-17(11)14(18)7-8-15/h3-6,11H,7-10,15H2,1-2H3/t11-/m0/s1
InChIKeyBACJQQDMYBUPCD-NSHDSACASA-N
XLogP1.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one (CID 124695776) is 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one is C[C@H]1CN(C)c2ccccc2CN1C(=O)CCN.
What is the InChIKey of 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one?
The InChIKey is BACJQQDMYBUPCD-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-9-16(2)13-6-4-3-5-12(13)10-17(11)14(18)7-8-15/h3-6,11H,7-10,15H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one?
3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one is sourced from PubChem (CID 124695776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).