[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone

C18H21N3O — CID 122176041

IUPAC[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
SMILESCN(C)c1cccc(C(=O)N2CCNc3ccccc3C2)c1
InChIInChI=1S/C18H21N3O/c1-20(2)16-8-5-7-14(12-16)18(22)21-11-10-19-17-9-4-3-6-15(17)13-21/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyWLKNFCRJFUFWFK-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.82
Rot. Bonds2

About [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone

[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone (PubChem CID 122176041) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
PubChem CID122176041
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
SMILESCN(C)c1cccc(C(=O)N2CCNc3ccccc3C2)c1
InChIInChI=1S/C18H21N3O/c1-20(2)16-8-5-7-14(12-16)18(22)21-11-10-19-17-9-4-3-6-15(17)13-21/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyWLKNFCRJFUFWFK-UHFFFAOYSA-N
XLogP2.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone (CID 122176041) is [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone is CN(C)c1cccc(C(=O)N2CCNc3ccccc3C2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone?
The InChIKey is WLKNFCRJFUFWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20(2)16-8-5-7-14(12-16)18(22)21-11-10-19-17-9-4-3-6-15(17)13-21/h3-9,12,19H,10-11,13H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone?
[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone is sourced from PubChem (CID 122176041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).