2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

C34H40ClN5O2 — CID 67319865

IUPAC2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIInChI=1S/C17H18ClN3O.C17H22N2O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22;1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h3-8,11,19H,9-10H2,1-2H3;4-12H,13-14H2,1-3H3
InChIKeyIBAUUJSIRNDORF-UHFFFAOYSA-N
MW586.18 g/mol
LogP6.53
Rot. Bonds9

About 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (PubChem CID 67319865) has the molecular formula C34H40ClN5O2 and a molecular weight of 586.18 g/mol. Its IUPAC name is 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.

Molecular Properties

Compound Name2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
PubChem CID67319865
Molecular FormulaC34H40ClN5O2
Molecular Weight586.18 g/mol
Exact Mass585.29
IUPAC Name2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIInChI=1S/C17H18ClN3O.C17H22N2O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22;1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h3-8,11,19H,9-10H2,1-2H3;4-12H,13-14H2,1-3H3
InChIKeyIBAUUJSIRNDORF-UHFFFAOYSA-N
XLogP6.53
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 14409
butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 23617069
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride
CID 11223
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 86006715
N-diphenoxyphosphoryl-N-methyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 91056343
N,N-dimethyl-2-(1-pyridin-2-yl-1-thiophen-2-ylethoxy)ethanamine;hydrochloride
CID 3056387
tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
CID 163339088
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
CID 74765296
4-[2-(dimethylamino)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 122560222
2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
CID 21494838
2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
CID 110168875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (CID 67319865) is 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.
What is the SMILES notation for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The canonical SMILES for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.CN(C)CCOC(C)(c1ccccc1)c1ccccn1.
What is the InChIKey of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The InChIKey is IBAUUJSIRNDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O.C17H22N2O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22;1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h3-8,11,19H,9-10H2,1-2H3;4-12H,13-14H2,1-3H3.
What are the key properties of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine has a molecular weight of 586.18 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is sourced from PubChem (CID 67319865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).