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

C31H40N6O2 — CID 142552849

IUPAC[(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane
SMILESCC.CC.[H]/N=C(\O/C(N)=N/C1N=C(C2=CC=CCC2)c2ccccc2NC1=O)c1ccccc1N1CCCC1
InChIInChI=1S/C27H28N6O2.2C2H6/c28-24(20-13-5-7-15-22(20)33-16-8-9-17-33)35-27(29)32-25-26(34)30-21-14-6-4-12-19(21)23(31-25)18-10-2-1-3-11-18;2*1-2/h1-2,4-7,10,12-15,25,28H,3,8-9,11,16-17H2,(H2,29,32)(H,30,34);2*1-2H3/b28-24-;;
InChIKeyXANKWPBEBTWSIR-ZRDUXZDDSA-N
MW528.70 g/mol
LogP6.04
Rot. Bonds4

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

[(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane (PubChem CID 142552849) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane.

Molecular Properties

Compound Name[(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane
PubChem CID142552849
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name[(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane
SMILESCC.CC.[H]/N=C(\O/C(N)=N/C1N=C(C2=CC=CCC2)c2ccccc2NC1=O)c1ccccc1N1CCCC1
InChIInChI=1S/C27H28N6O2.2C2H6/c28-24(20-13-5-7-15-22(20)33-16-8-9-17-33)35-27(29)32-25-26(34)30-21-14-6-4-12-19(21)23(31-25)18-10-2-1-3-11-18;2*1-2/h1-2,4-7,10,12-15,25,28H,3,8-9,11,16-17H2,(H2,29,32)(H,30,34);2*1-2H3/b28-24-;;
InChIKeyXANKWPBEBTWSIR-ZRDUXZDDSA-N
XLogP6.04
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane?
The IUPAC name of [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane (CID 142552849) is [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane.
What is the SMILES notation for [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane?
The canonical SMILES for [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane is CC.CC.[H]/N=C(\O/C(N)=N/C1N=C(C2=CC=CCC2)c2ccccc2NC1=O)c1ccccc1N1CCCC1.
What is the InChIKey of [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane?
The InChIKey is XANKWPBEBTWSIR-ZRDUXZDDSA-N. The full InChI is InChI=1S/C27H28N6O2.2C2H6/c28-24(20-13-5-7-15-22(20)33-16-8-9-17-33)35-27(29)32-25-26(34)30-21-14-6-4-12-19(21)23(31-25)18-10-2-1-3-11-18;2*1-2/h1-2,4-7,10,12-15,25,28H,3,8-9,11,16-17H2,(H2,29,32)(H,30,34);2*1-2H3/b28-24-;;.
What are the key properties of [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane?
[(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane has a molecular weight of 528.70 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(5-cyclohexa-1,3-dien-1-yl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate;ethane is sourced from PubChem (CID 142552849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).