(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C15H20N4O — CID 121278347

IUPAC(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C15H20N4O/c1-3-17-9-11(8-16)12-5-4-6-13-15(12)18-10(2)7-14(20)19-13/h4-6,8-10,18H,3,7,16H2,1-2H3,(H,19,20)/b11-8+,17-9+/t10-/m1/s1
InChIKeyYGTRRIPAJGVUBD-AEZRLXTNSA-N
MW272.35 g/mol
LogP2.22
Rot. Bonds3

About (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278347) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278347
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C15H20N4O/c1-3-17-9-11(8-16)12-5-4-6-13-15(12)18-10(2)7-14(20)19-13/h4-6,8-10,18H,3,7,16H2,1-2H3,(H,19,20)/b11-8+,17-9+/t10-/m1/s1
InChIKeyYGTRRIPAJGVUBD-AEZRLXTNSA-N
XLogP2.22
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277666
(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 147024840
(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 147575403
6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 83818424
(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 152850842
(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 155072937
(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 121278001
(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 155073032
(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121271735
(4R)-4-methyl-6-(4-phenylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278148
3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide
CID 121277948
4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid
CID 148814517

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278347) is (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC/N=C/C(=C\N)c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is YGTRRIPAJGVUBD-AEZRLXTNSA-N. The full InChI is InChI=1S/C15H20N4O/c1-3-17-9-11(8-16)12-5-4-6-13-15(12)18-10(2)7-14(20)19-13/h4-6,8-10,18H,3,7,16H2,1-2H3,(H,19,20)/b11-8+,17-9+/t10-/m1/s1.
What are the key properties of (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 272.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).