ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate

C29H32N6O3 — CID 142553258

IUPACethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
SMILESCC.[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1
InChIInChI=1S/C27H26N6O3.C2H6/c28-24(20-11-5-7-13-22(20)33-14-16-35-17-15-33)36-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18;1-2/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34);1-2H3/b28-24-;
InChIKeyJGWYFCDQJXCNOK-QQBZCDAESA-N
MW512.61 g/mol
LogP4.02
Rot. Bonds4

About ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate

ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate (PubChem CID 142553258) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate.

Molecular Properties

Compound Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
PubChem CID142553258
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
SMILESCC.[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1
InChIInChI=1S/C27H26N6O3.C2H6/c28-24(20-11-5-7-13-22(20)33-14-16-35-17-15-33)36-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18;1-2/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34);1-2H3/b28-24-;
InChIKeyJGWYFCDQJXCNOK-QQBZCDAESA-N
XLogP4.02
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 153040452
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate
CID 145236668
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
CID 145236326
[(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 145236321
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 138514992
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 174021102
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
CID 174021157
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
CID 138515285
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 174020957
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 145236494
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
CID 138515507
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
CID 142552825

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate?
The IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate (CID 142553258) is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate.
What is the SMILES notation for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate?
The canonical SMILES for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate is CC.[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1N1CCOCC1.
What is the InChIKey of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate?
The InChIKey is JGWYFCDQJXCNOK-QQBZCDAESA-N. The full InChI is InChI=1S/C27H26N6O3.C2H6/c28-24(20-11-5-7-13-22(20)33-14-16-35-17-15-33)36-27(29)32-25-26(34)30-21-12-6-4-10-19(21)23(31-25)18-8-2-1-3-9-18;1-2/h1-13,25,28H,14-17H2,(H2,29,32)(H,30,34);1-2H3/b28-24-;.
What are the key properties of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate?
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate has a molecular weight of 512.61 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate is sourced from PubChem (CID 142553258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).