3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane

C22H27N5O2 — CID 160733178

IUPAC3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane
SMILESCCN=C=O.CN(C)CCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H22N4O.C3H5NO/c1-22(2)12-13-23-16-11-7-6-10-15(16)17(21-18(20)19(23)24)14-8-4-3-5-9-14;1-2-4-3-5/h3-11,18H,12-13,20H2,1-2H3;2H2,1H3
InChIKeyRUPMFOJIJFGUMT-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.06
Rot. Bonds5

About 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane

3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane (PubChem CID 160733178) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane.

Molecular Properties

Compound Name3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane
PubChem CID160733178
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane
SMILESCCN=C=O.CN(C)CCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H22N4O.C3H5NO/c1-22(2)12-13-23-16-11-7-6-10-15(16)17(21-18(20)19(23)24)14-8-4-3-5-9-14;1-2-4-3-5/h3-11,18H,12-13,20H2,1-2H3;2H2,1H3
InChIKeyRUPMFOJIJFGUMT-UHFFFAOYSA-N
XLogP2.06
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane?
The IUPAC name of 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane (CID 160733178) is 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane.
What is the SMILES notation for 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane?
The canonical SMILES for 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane is CCN=C=O.CN(C)CCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane?
The InChIKey is RUPMFOJIJFGUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C3H5NO/c1-22(2)12-13-23-16-11-7-6-10-15(16)17(21-18(20)19(23)24)14-8-4-3-5-9-14;1-2-4-3-5/h3-11,18H,12-13,20H2,1-2H3;2H2,1H3.
What are the key properties of 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane?
3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane has a molecular weight of 393.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane is sourced from PubChem (CID 160733178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).