N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine

C20H31N5 — CID 46983204

IUPACN-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine
SMILESCNCCCCNC1CCN(c2ccc(-n3ccnc3C)cc2)CC1
InChIInChI=1S/C20H31N5/c1-17-22-13-16-25(17)20-7-5-19(6-8-20)24-14-9-18(10-15-24)23-12-4-3-11-21-2/h5-8,13,16,18,21,23H,3-4,9-12,14-15H2,1-2H3
InChIKeyYOGZDYAEXIVCTB-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.74
Rot. Bonds8

About N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine

N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine (PubChem CID 46983204) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine
PubChem CID46983204
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC NameN-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine
SMILESCNCCCCNC1CCN(c2ccc(-n3ccnc3C)cc2)CC1
InChIInChI=1S/C20H31N5/c1-17-22-13-16-25(17)20-7-5-19(6-8-20)24-14-9-18(10-15-24)23-12-4-3-11-21-2/h5-8,13,16,18,21,23H,3-4,9-12,14-15H2,1-2H3
InChIKeyYOGZDYAEXIVCTB-UHFFFAOYSA-N
XLogP2.74
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.74
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-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine?
The IUPAC name of N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine (CID 46983204) is N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine is CNCCCCNC1CCN(c2ccc(-n3ccnc3C)cc2)CC1.
What is the InChIKey of N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine?
The InChIKey is YOGZDYAEXIVCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-17-22-13-16-25(17)20-7-5-19(6-8-20)24-14-9-18(10-15-24)23-12-4-3-11-21-2/h5-8,13,16,18,21,23H,3-4,9-12,14-15H2,1-2H3.
What are the key properties of N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine?
N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine has a molecular weight of 341.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 46983204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).