1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

C12H16ClN3O — CID 84635046

IUPAC1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCN1C(=O)CCN(CCN)c2ccc(Cl)cc21
InChIInChI=1S/C12H16ClN3O/c1-15-11-8-9(13)2-3-10(11)16(7-5-14)6-4-12(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyLIDJPXOGSNDHHN-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.47
Rot. Bonds2

About 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 84635046) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID84635046
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCN1C(=O)CCN(CCN)c2ccc(Cl)cc21
InChIInChI=1S/C12H16ClN3O/c1-15-11-8-9(13)2-3-10(11)16(7-5-14)6-4-12(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyLIDJPXOGSNDHHN-UHFFFAOYSA-N
XLogP1.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 84640561
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84631294
2-(6-chloro-2,3-dihydroindol-1-yl)ethanamine
CID 10198073
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
7-chloro-5-(2-chlorophenyl)-1-(2-hydroxyethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 163511502
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641869
7-chloro-1-pentyl-2,3-dihydroquinolin-4-one
CID 67834953
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075
1-tert-butyl-3-(2,5-dichlorophenyl)-1,3-diazinane-2,4-dione
CID 107653735
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
6-[1-(2-aminoethyl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 71536486

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 84635046) is 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is CN1C(=O)CCN(CCN)c2ccc(Cl)cc21.
What is the InChIKey of 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is LIDJPXOGSNDHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-15-11-8-9(13)2-3-10(11)16(7-5-14)6-4-12(15)17/h2-3,8H,4-7,14H2,1H3.
What are the key properties of 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 253.73 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).