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

C29H27N5O2 — CID 142552825

IUPACethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc2ccccc12
InChIInChI=1S/C27H21N5O2.C2H6/c28-24(20-15-8-12-17-9-4-5-13-19(17)20)34-27(29)32-25-26(33)30-22-16-7-6-14-21(22)23(31-25)18-10-2-1-3-11-18;1-2/h1-16,25,28H,(H2,29,32)(H,30,33);1-2H3/b28-24+;
InChIKeyUFMKPZFTFORVID-YTGAECEWSA-N
MW477.57 g/mol
LogP5.34
Rot. Bonds3

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

ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate (PubChem CID 142552825) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate.

Molecular Properties

Compound Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
PubChem CID142552825
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Nameethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc2ccccc12
InChIInChI=1S/C27H21N5O2.C2H6/c28-24(20-15-8-12-17-9-4-5-13-19(17)20)34-27(29)32-25-26(33)30-22-16-7-6-14-21(22)23(31-25)18-10-2-1-3-11-18;1-2/h1-16,25,28H,(H2,29,32)(H,30,33);1-2H3/b28-24+;
InChIKeyUFMKPZFTFORVID-YTGAECEWSA-N
XLogP5.34
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] naphthalene-1-carboximidate?
The IUPAC name of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate (CID 142552825) is ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate.
What is the SMILES notation for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate?
The canonical SMILES for ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate is CC.[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc2ccccc12.
What is the InChIKey of ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate?
The InChIKey is UFMKPZFTFORVID-YTGAECEWSA-N. The full InChI is InChI=1S/C27H21N5O2.C2H6/c28-24(20-15-8-12-17-9-4-5-13-19(17)20)34-27(29)32-25-26(33)30-22-16-7-6-14-21(22)23(31-25)18-10-2-1-3-11-18;1-2/h1-16,25,28H,(H2,29,32)(H,30,33);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] naphthalene-1-carboximidate?
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate has a molecular weight of 477.57 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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] naphthalene-1-carboximidate is sourced from PubChem (CID 142552825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).