4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile

C23H28N6 — CID 56550402

IUPAC4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile
SMILESCCN(CCCCCn1nnc(-c2ccccc2)n1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H28N6/c1-3-28(19(2)21-14-12-20(18-24)13-15-21)16-8-5-9-17-29-26-23(25-27-29)22-10-6-4-7-11-22/h4,6-7,10-15,19H,3,5,8-9,16-17H2,1-2H3
InChIKeyMVVYVXGLAJMKBM-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.47
Rot. Bonds10

About 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile

4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile (PubChem CID 56550402) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile
PubChem CID56550402
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile
SMILESCCN(CCCCCn1nnc(-c2ccccc2)n1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H28N6/c1-3-28(19(2)21-14-12-20(18-24)13-15-21)16-8-5-9-17-29-26-23(25-27-29)22-10-6-4-7-11-22/h4,6-7,10-15,19H,3,5,8-9,16-17H2,1-2H3
InChIKeyMVVYVXGLAJMKBM-UHFFFAOYSA-N
XLogP4.47
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile (CID 56550402) is 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile is CCN(CCCCCn1nnc(-c2ccccc2)n1)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile?
The InChIKey is MVVYVXGLAJMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-3-28(19(2)21-14-12-20(18-24)13-15-21)16-8-5-9-17-29-26-23(25-27-29)22-10-6-4-7-11-22/h4,6-7,10-15,19H,3,5,8-9,16-17H2,1-2H3.
What are the key properties of 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile?
4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile has a molecular weight of 388.52 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[ethyl-[5-(5-phenyltetrazol-2-yl)pentyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 56550402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).