7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane

C41H66N4O3S — CID 145395844

IUPAC7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane
SMILESCC.CCC.CSCCCC(C)=O.[H]/N=C/C1=C(/N=C/CCC)N(C)CCN(c2cccc(COC(CC(C)CC)c3ccccc3)c2)C1=O
InChIInChI=1S/C30H40N4O2.C6H12OS.C3H8.C2H6/c1-5-7-16-32-29-27(21-31)30(35)34(18-17-33(29)4)26-15-11-12-24(20-26)22-36-28(19-23(3)6-2)25-13-9-8-10-14-25;1-6(7)4-3-5-8-2;1-3-2;1-2/h8-16,20-21,23,28,31H,5-7,17-19,22H2,1-4H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3/b31-21+,32-16+;;;
InChIKeyRUKZJBVHAJCAQQ-YVNSYDHWSA-N
MW695.07 g/mol
LogP10.55
Rot. Bonds16

About 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane

7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane (PubChem CID 145395844) has the molecular formula C41H66N4O3S and a molecular weight of 695.07 g/mol. Its IUPAC name is 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane.

Molecular Properties

Compound Name7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane
PubChem CID145395844
Molecular FormulaC41H66N4O3S
Molecular Weight695.07 g/mol
Exact Mass694.49
IUPAC Name7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane
SMILESCC.CCC.CSCCCC(C)=O.[H]/N=C/C1=C(/N=C/CCC)N(C)CCN(c2cccc(COC(CC(C)CC)c3ccccc3)c2)C1=O
InChIInChI=1S/C30H40N4O2.C6H12OS.C3H8.C2H6/c1-5-7-16-32-29-27(21-31)30(35)34(18-17-33(29)4)26-15-11-12-24(20-26)22-36-28(19-23(3)6-2)25-13-9-8-10-14-25;1-6(7)4-3-5-8-2;1-3-2;1-2/h8-16,20-21,23,28,31H,5-7,17-19,22H2,1-4H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3/b31-21+,32-16+;;;
InChIKeyRUKZJBVHAJCAQQ-YVNSYDHWSA-N
XLogP10.55
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.07
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane?
The IUPAC name of 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane (CID 145395844) is 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane.
What is the SMILES notation for 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane?
The canonical SMILES for 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane is CC.CCC.CSCCCC(C)=O.[H]/N=C/C1=C(/N=C/CCC)N(C)CCN(c2cccc(COC(CC(C)CC)c3ccccc3)c2)C1=O.
What is the InChIKey of 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane?
The InChIKey is RUKZJBVHAJCAQQ-YVNSYDHWSA-N. The full InChI is InChI=1S/C30H40N4O2.C6H12OS.C3H8.C2H6/c1-5-7-16-32-29-27(21-31)30(35)34(18-17-33(29)4)26-15-11-12-24(20-26)22-36-28(19-23(3)6-2)25-13-9-8-10-14-25;1-6(7)4-3-5-8-2;1-3-2;1-2/h8-16,20-21,23,28,31H,5-7,17-19,22H2,1-4H3;3-5H2,1-2H3;3H2,1-2H3;1-2H3/b31-21+,32-16+;;;.
What are the key properties of 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane?
7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane has a molecular weight of 695.07 g/mol, XLogP of 10.55, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane is sourced from PubChem (CID 145395844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).