3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene

C16H21N3O — CID 143255821

IUPAC3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene
SMILESC/C=C\C.C=CCC1=NC(N)C(=O)Nc2ccccc21
InChIInChI=1S/C12H13N3O.C4H8/c1-2-5-9-8-6-3-4-7-10(8)15-12(16)11(13)14-9;1-3-4-2/h2-4,6-7,11H,1,5,13H2,(H,15,16);3-4H,1-2H3/b;4-3-
InChIKeyUUMDHEKSYFAYJR-QGAMPUOQSA-N
MW271.36 g/mol
LogP2.87
Rot. Bonds2

About 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene

3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene (PubChem CID 143255821) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene.

Molecular Properties

Compound Name3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene
PubChem CID143255821
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene
SMILESC/C=C\C.C=CCC1=NC(N)C(=O)Nc2ccccc21
InChIInChI=1S/C12H13N3O.C4H8/c1-2-5-9-8-6-3-4-7-10(8)15-12(16)11(13)14-9;1-3-4-2/h2-4,6-7,11H,1,5,13H2,(H,15,16);3-4H,1-2H3/b;4-3-
InChIKeyUUMDHEKSYFAYJR-QGAMPUOQSA-N
XLogP2.87
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-amino-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 90088874
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
3-amino-5-cyclohexa-1,5-dien-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163868057
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;amino 1,3-thiazole-4-carboximidate
CID 145236685
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 129388993
amino 5-chlorofuran-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236457
(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene
CID 142097510
4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 23973711
4-amino-1-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-5-one
CID 72695800
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
(3R,4R,5R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98078659
(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110226275

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene?
The IUPAC name of 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene (CID 143255821) is 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene.
What is the SMILES notation for 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene?
The canonical SMILES for 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene is C/C=C\C.C=CCC1=NC(N)C(=O)Nc2ccccc21.
What is the InChIKey of 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene?
The InChIKey is UUMDHEKSYFAYJR-QGAMPUOQSA-N. The full InChI is InChI=1S/C12H13N3O.C4H8/c1-2-5-9-8-6-3-4-7-10(8)15-12(16)11(13)14-9;1-3-4-2/h2-4,6-7,11H,1,5,13H2,(H,15,16);3-4H,1-2H3/b;4-3-.
What are the key properties of 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene?
3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene has a molecular weight of 271.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-prop-2-enyl-1,3-dihydro-1,4-benzodiazepin-2-one;(Z)-but-2-ene is sourced from PubChem (CID 143255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).