N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine

C18H27N5 — CID 46985466

IUPACN'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C18H27N5/c1-19-9-2-10-21-16-7-12-22(13-8-16)17-3-5-18(6-4-17)23-14-11-20-15-23/h3-6,11,14-16,19,21H,2,7-10,12-13H2,1H3
InChIKeyFMUBJKQUYASKMD-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.04
Rot. Bonds7

About N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine

N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 46985466) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID46985466
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC NameN'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C18H27N5/c1-19-9-2-10-21-16-7-12-22(13-8-16)17-3-5-18(6-4-17)23-14-11-20-15-23/h3-6,11,14-16,19,21H,2,7-10,12-13H2,1H3
InChIKeyFMUBJKQUYASKMD-UHFFFAOYSA-N
XLogP2.04
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine (CID 46985466) is N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNC1CCN(c2ccc(-n3ccnc3)cc2)CC1.
What is the InChIKey of N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is FMUBJKQUYASKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-19-9-2-10-21-16-7-12-22(13-8-16)17-3-5-18(6-4-17)23-14-11-20-15-23/h3-6,11,14-16,19,21H,2,7-10,12-13H2,1H3.
What are the key properties of N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine?
N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 313.45 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-imidazol-1-ylphenyl)piperidin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 46985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).