1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C14H21N3O — CID 84632876

IUPAC1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCCc1ccc2c(c1)NC(=O)CCN2CCCN
InChIInChI=1S/C14H21N3O/c1-2-11-4-5-13-12(10-11)16-14(18)6-9-17(13)8-3-7-15/h4-5,10H,2-3,6-9,15H2,1H3,(H,16,18)
InChIKeyMGKAHPOZQSAESW-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.75
Rot. Bonds4

About 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 84632876) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID84632876
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCCc1ccc2c(c1)NC(=O)CCN2CCCN
InChIInChI=1S/C14H21N3O/c1-2-11-4-5-13-12(10-11)16-14(18)6-9-17(13)8-3-7-15/h4-5,10H,2-3,6-9,15H2,1H3,(H,16,18)
InChIKeyMGKAHPOZQSAESW-UHFFFAOYSA-N
XLogP1.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
3-(7-ethyl-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)propan-1-amine
CID 84632932
5-(3-aminopropyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84632917
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 84640561
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964
5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627563
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117031319
7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
CID 117006831
3-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-amine
CID 170867536

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 84632876) is 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CCc1ccc2c(c1)NC(=O)CCN2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is MGKAHPOZQSAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-11-4-5-13-12(10-11)16-14(18)6-9-17(13)8-3-7-15/h4-5,10H,2-3,6-9,15H2,1H3,(H,16,18).
What are the key properties of 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 247.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84632876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).