4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile

C22H35N5 — CID 174992045

IUPAC4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
SMILESCCCCCN1CCN(Cc2cc(N3CCCNCC3)ccc2C#N)CC1
InChIInChI=1S/C22H35N5/c1-2-3-4-10-25-13-15-26(16-14-25)19-21-17-22(7-6-20(21)18-23)27-11-5-8-24-9-12-27/h6-7,17,24H,2-5,8-16,19H2,1H3
InChIKeyBLQVPTWDJWLYJP-UHFFFAOYSA-N
MW369.56 g/mol
LogP2.67
Rot. Bonds7

About 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile

4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 174992045) has the molecular formula C22H35N5 and a molecular weight of 369.56 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
PubChem CID174992045
Molecular FormulaC22H35N5
Molecular Weight369.56 g/mol
Exact Mass369.29
IUPAC Name4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
SMILESCCCCCN1CCN(Cc2cc(N3CCCNCC3)ccc2C#N)CC1
InChIInChI=1S/C22H35N5/c1-2-3-4-10-25-13-15-26(16-14-25)19-21-17-22(7-6-20(21)18-23)27-11-5-8-24-9-12-27/h6-7,17,24H,2-5,8-16,19H2,1H3
InChIKeyBLQVPTWDJWLYJP-UHFFFAOYSA-N
XLogP2.67
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile (CID 174992045) is 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile is CCCCCN1CCN(Cc2cc(N3CCCNCC3)ccc2C#N)CC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is BLQVPTWDJWLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5/c1-2-3-4-10-25-13-15-26(16-14-25)19-21-17-22(7-6-20(21)18-23)27-11-5-8-24-9-12-27/h6-7,17,24H,2-5,8-16,19H2,1H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile?
4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 369.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 174992045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).