benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane

C30H38N4O — CID 176991700

IUPACbenzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane
SMILESC/C=C(\C)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1C)O2.CC.c1ccccc1
InChIInChI=1S/C22H26N4O.C6H6.C2H6/c1-4-15(2)19-10-21-22(26-12-19)27-20(14-25-21)13-24-8-7-18-6-5-17(11-23)9-16(18)3;1-2-4-6-5-3-1;1-2/h4-6,9-10,12,20,24-25H,7-8,13-14H2,1-3H3;1-6H;1-2H3/b15-4+;;
InChIKeyFAAHRPOZNCMFMU-NWSSSQCHSA-N
MW470.66 g/mol
LogP6.40
Rot. Bonds6

About benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane

benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane (PubChem CID 176991700) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane.

Molecular Properties

Compound Namebenzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane
PubChem CID176991700
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Namebenzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane
SMILESC/C=C(\C)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1C)O2.CC.c1ccccc1
InChIInChI=1S/C22H26N4O.C6H6.C2H6/c1-4-15(2)19-10-21-22(26-12-19)27-20(14-25-21)13-24-8-7-18-6-5-17(11-23)9-16(18)3;1-2-4-6-5-3-1;1-2/h4-6,9-10,12,20,24-25H,7-8,13-14H2,1-3H3;1-6H;1-2H3/b15-4+;;
InChIKeyFAAHRPOZNCMFMU-NWSSSQCHSA-N
XLogP6.40
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane?
The IUPAC name of benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane (CID 176991700) is benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane.
What is the SMILES notation for benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane?
The canonical SMILES for benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane is C/C=C(\C)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1C)O2.CC.c1ccccc1.
What is the InChIKey of benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane?
The InChIKey is FAAHRPOZNCMFMU-NWSSSQCHSA-N. The full InChI is InChI=1S/C22H26N4O.C6H6.C2H6/c1-4-15(2)19-10-21-22(26-12-19)27-20(14-25-21)13-24-8-7-18-6-5-17(11-23)9-16(18)3;1-2-4-6-5-3-1;1-2/h4-6,9-10,12,20,24-25H,7-8,13-14H2,1-3H3;1-6H;1-2H3/b15-4+;;.
What are the key properties of benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane?
benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane has a molecular weight of 470.66 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane is sourced from PubChem (CID 176991700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).