benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile

C28H29N5O — CID 176991579

IUPACbenzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1
InChIInChI=1S/C22H23N5O.C6H6/c1-27-15-19(12-26-27)18-6-7-22-21(10-18)25-14-20(28-22)13-24-9-8-16-2-4-17(11-23)5-3-16;1-2-4-6-5-3-1/h2-7,10,12,15,20,24-25H,8-9,13-14H2,1H3;1-6H
InChIKeyPCMBQAYZMUAALM-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.65
Rot. Bonds6

About benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile

benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile (PubChem CID 176991579) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Namebenzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile
PubChem CID176991579
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Namebenzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1
InChIInChI=1S/C22H23N5O.C6H6/c1-27-15-19(12-26-27)18-6-7-22-21(10-18)25-14-20(28-22)13-24-9-8-16-2-4-17(11-23)5-3-16;1-2-4-6-5-3-1/h2-7,10,12,15,20,24-25H,8-9,13-14H2,1H3;1-6H
InChIKeyPCMBQAYZMUAALM-UHFFFAOYSA-N
XLogP4.65
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile (CID 176991579) is benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile is Cn1cc(-c2ccc3c(c2)NCC(CNCCc2ccc(C#N)cc2)O3)cn1.c1ccccc1.
What is the InChIKey of benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile?
The InChIKey is PCMBQAYZMUAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C6H6/c1-27-15-19(12-26-27)18-6-7-22-21(10-18)25-14-20(28-22)13-24-9-8-16-2-4-17(11-23)5-3-16;1-2-4-6-5-3-1/h2-7,10,12,15,20,24-25H,8-9,13-14H2,1H3;1-6H.
What are the key properties of benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile?
benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile has a molecular weight of 451.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176991579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).