7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride

C16H25Cl3N4O — CID 135748571

IUPAC7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride
SMILESCCN(CC)CC/N=C1\CN(C)C(=O)c2cc(Cl)ccc2N1.Cl.Cl
InChIInChI=1S/C16H23ClN4O.2ClH/c1-4-21(5-2)9-8-18-15-11-20(3)16(22)13-10-12(17)6-7-14(13)19-15;;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19);2*1H
InChIKeyZCOYTABKUWKTBU-UHFFFAOYSA-N
MW395.76 g/mol
LogP3.42
Rot. Bonds5

About 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride

7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride (PubChem CID 135748571) has the molecular formula C16H25Cl3N4O and a molecular weight of 395.76 g/mol. Its IUPAC name is 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride.

Molecular Properties

Compound Name7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride
PubChem CID135748571
Molecular FormulaC16H25Cl3N4O
Molecular Weight395.76 g/mol
Exact Mass394.11
IUPAC Name7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride
SMILESCCN(CC)CC/N=C1\CN(C)C(=O)c2cc(Cl)ccc2N1.Cl.Cl
InChIInChI=1S/C16H23ClN4O.2ClH/c1-4-21(5-2)9-8-18-15-11-20(3)16(22)13-10-12(17)6-7-14(13)19-15;;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19);2*1H
InChIKeyZCOYTABKUWKTBU-UHFFFAOYSA-N
XLogP3.42
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride?
The IUPAC name of 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride (CID 135748571) is 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride.
What is the SMILES notation for 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride?
The canonical SMILES for 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride is CCN(CC)CC/N=C1\CN(C)C(=O)c2cc(Cl)ccc2N1.Cl.Cl.
What is the InChIKey of 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride?
The InChIKey is ZCOYTABKUWKTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O.2ClH/c1-4-21(5-2)9-8-18-15-11-20(3)16(22)13-10-12(17)6-7-14(13)19-15;;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19);2*1H.
What are the key properties of 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride?
7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride has a molecular weight of 395.76 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(diethylamino)ethylimino]-4-methyl-1,3-dihydro-1,4-benzodiazepin-5-one;dihydrochloride is sourced from PubChem (CID 135748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).