1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride

C22H29Cl2N3O — CID 119891418

IUPAC1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H27N3O.2ClH/c26-22(16-19-10-6-13-23-19)25-15-7-14-24(17-18-8-2-1-3-9-18)20-11-4-5-12-21(20)25;;/h1-5,8-9,11-12,19,23H,6-7,10,13-17H2;2*1H
InChIKeyHWSLJJMDGMFOEP-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.42
Rot. Bonds4

About 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride

1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 119891418) has the molecular formula C22H29Cl2N3O and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID119891418
Molecular FormulaC22H29Cl2N3O
Molecular Weight422.40 g/mol
Exact Mass421.17
IUPAC Name1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H27N3O.2ClH/c26-22(16-19-10-6-13-23-19)25-15-7-14-24(17-18-8-2-1-3-9-18)20-11-4-5-12-21(20)25;;/h1-5,8-9,11-12,19,23H,6-7,10,13-17H2;2*1H
InChIKeyHWSLJJMDGMFOEP-UHFFFAOYSA-N
XLogP4.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride with MolForge

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Related Compounds

6-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidin-2-one
CID 126803765
(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119891426
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119733429
2-pyrrolidin-2-yl-1-spiro[2H-indole-3,1'-cyclopropane]-1-ylethanone;hydrochloride
CID 119791586
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
CID 119738117
2-amino-1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
CID 119891407
1-[4-(2-phenylethyl)piperidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119698792
1-(4-benzylsulfonylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119687257
ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
CID 126811854
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119716947
(2S)-1-(2-pyrrolidin-2-ylacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 61365066

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride (CID 119891418) is 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is HWSLJJMDGMFOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.2ClH/c26-22(16-19-10-6-13-23-19)25-15-7-14-24(17-18-8-2-1-3-9-18)20-11-4-5-12-21(20)25;;/h1-5,8-9,11-12,19,23H,6-7,10,13-17H2;2*1H.
What are the key properties of 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 119891418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).