1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

C20H30N4 — CID 129415216

IUPAC1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESC[C@H]1C[C@H](C)CN(Cc2ccc(CNCc3cncn3C)cc2)C1
InChIInChI=1S/C20H30N4/c1-16-8-17(2)13-24(12-16)14-19-6-4-18(5-7-19)9-21-10-20-11-22-15-23(20)3/h4-7,11,15-17,21H,8-10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeySAFJIBALQLGSDO-IRXDYDNUSA-N
MW326.49 g/mol
LogP3.19
Rot. Bonds6

About 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 129415216) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID129415216
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESC[C@H]1C[C@H](C)CN(Cc2ccc(CNCc3cncn3C)cc2)C1
InChIInChI=1S/C20H30N4/c1-16-8-17(2)13-24(12-16)14-19-6-4-18(5-7-19)9-21-10-20-11-22-15-23(20)3/h4-7,11,15-17,21H,8-10,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeySAFJIBALQLGSDO-IRXDYDNUSA-N
XLogP3.19
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 129415216) is 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is C[C@H]1C[C@H](C)CN(Cc2ccc(CNCc3cncn3C)cc2)C1.
What is the InChIKey of 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is SAFJIBALQLGSDO-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N4/c1-16-8-17(2)13-24(12-16)14-19-6-4-18(5-7-19)9-21-10-20-11-22-15-23(20)3/h4-7,11,15-17,21H,8-10,12-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 326.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 129415216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).