3-(1,4-benzodiazepin-4-yl)propanamide

C12H13N3O — CID 67695544

IUPAC3-(1,4-benzodiazepin-4-yl)propanamide
SMILESNC(=O)CCN1C=CN=c2ccccc2=C1
InChIInChI=1S/C12H13N3O/c13-12(16)5-7-15-8-6-14-11-4-2-1-3-10(11)9-15/h1-4,6,8-9H,5,7H2,(H2,13,16)
InChIKeyXHBBCDSAXJFAIR-UHFFFAOYSA-N
MW215.26 g/mol
LogP-0.29
Rot. Bonds3

About 3-(1,4-benzodiazepin-4-yl)propanamide

3-(1,4-benzodiazepin-4-yl)propanamide (PubChem CID 67695544) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(1,4-benzodiazepin-4-yl)propanamide.

Molecular Properties

Compound Name3-(1,4-benzodiazepin-4-yl)propanamide
PubChem CID67695544
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-(1,4-benzodiazepin-4-yl)propanamide
SMILESNC(=O)CCN1C=CN=c2ccccc2=C1
InChIInChI=1S/C12H13N3O/c13-12(16)5-7-15-8-6-14-11-4-2-1-3-10(11)9-15/h1-4,6,8-9H,5,7H2,(H2,13,16)
InChIKeyXHBBCDSAXJFAIR-UHFFFAOYSA-N
XLogP-0.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-Benzodiazepin-4-yl)ethanone
CID 66671349
7H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 67435726
2-(1,4-Benzodiazepin-4-yl)acetamide
CID 68673265
2H-benzo[b][1,4]benzodiazepine-2-carboxamide
CID 69165388
3H-imidazo[2,1-a][2]benzazepine-2-carboxamide
CID 89761764
2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide
CID 150597241
3-(Aminomethyl)-1,4-benzodiazepin-2-one
CID 152199547
9H-pyrrolo[2,1-c][1,4]benzodiazepine-7-carboxamide
CID 153735861
Pyrido[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 172683681

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-benzodiazepin-4-yl)propanamide?
The IUPAC name of 3-(1,4-benzodiazepin-4-yl)propanamide (CID 67695544) is 3-(1,4-benzodiazepin-4-yl)propanamide.
What is the SMILES notation for 3-(1,4-benzodiazepin-4-yl)propanamide?
The canonical SMILES for 3-(1,4-benzodiazepin-4-yl)propanamide is NC(=O)CCN1C=CN=c2ccccc2=C1.
What is the InChIKey of 3-(1,4-benzodiazepin-4-yl)propanamide?
The InChIKey is XHBBCDSAXJFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-12(16)5-7-15-8-6-14-11-4-2-1-3-10(11)9-15/h1-4,6,8-9H,5,7H2,(H2,13,16).
What are the key properties of 3-(1,4-benzodiazepin-4-yl)propanamide?
3-(1,4-benzodiazepin-4-yl)propanamide has a molecular weight of 215.26 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-benzodiazepin-4-yl)propanamide is sourced from PubChem (CID 67695544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).