benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile

C24H29N5 — CID 176990253

IUPACbenzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
SMILESCNc1ncccc1NCCCNCCc1ccc(C#N)cc1.c1ccccc1
InChIInChI=1S/C18H23N5.C6H6/c1-20-18-17(4-2-11-23-18)22-12-3-10-21-13-9-15-5-7-16(14-19)8-6-15;1-2-4-6-5-3-1/h2,4-8,11,21-22H,3,9-10,12-13H2,1H3,(H,20,23);1-6H
InChIKeySLYOGSGMIGIMMU-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.32
Rot. Bonds9

About benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile

benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile (PubChem CID 176990253) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile.

Molecular Properties

Compound Namebenzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
PubChem CID176990253
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Namebenzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
SMILESCNc1ncccc1NCCCNCCc1ccc(C#N)cc1.c1ccccc1
InChIInChI=1S/C18H23N5.C6H6/c1-20-18-17(4-2-11-23-18)22-12-3-10-21-13-9-15-5-7-16(14-19)8-6-15;1-2-4-6-5-3-1/h2,4-8,11,21-22H,3,9-10,12-13H2,1H3,(H,20,23);1-6H
InChIKeySLYOGSGMIGIMMU-UHFFFAOYSA-N
XLogP4.32
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.32
H-Bond Donors ≤ 53
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-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The IUPAC name of benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile (CID 176990253) is benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile.
What is the SMILES notation for benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The canonical SMILES for benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile is CNc1ncccc1NCCCNCCc1ccc(C#N)cc1.c1ccccc1.
What is the InChIKey of benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
The InChIKey is SLYOGSGMIGIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.C6H6/c1-20-18-17(4-2-11-23-18)22-12-3-10-21-13-9-15-5-7-16(14-19)8-6-15;1-2-4-6-5-3-1/h2,4-8,11,21-22H,3,9-10,12-13H2,1H3,(H,20,23);1-6H.
What are the key properties of benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile?
benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile has a molecular weight of 387.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile is sourced from PubChem (CID 176990253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).