N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine

C28H38N4O — CID 45195766

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine
SMILESC/C(=C\c1ccco1)CN1CCC(C(Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C28H38N4O/c1-22(17-27-11-8-16-33-27)19-32-14-12-25(13-15-32)28(18-24-9-6-5-7-10-24)30(3)20-26-21-31(4)29-23(26)2/h5-11,16-17,21,25,28H,12-15,18-20H2,1-4H3/b22-17+
InChIKeyBESGGSLQFOSWTN-OQKWZONESA-N
MW446.64 g/mol
LogP5.18
Rot. Bonds9

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine (PubChem CID 45195766) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine
PubChem CID45195766
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine
SMILESC/C(=C\c1ccco1)CN1CCC(C(Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C28H38N4O/c1-22(17-27-11-8-16-33-27)19-32-14-12-25(13-15-32)28(18-24-9-6-5-7-10-24)30(3)20-26-21-31(4)29-23(26)2/h5-11,16-17,21,25,28H,12-15,18-20H2,1-4H3/b22-17+
InChIKeyBESGGSLQFOSWTN-OQKWZONESA-N
XLogP5.18
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine (CID 45195766) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine is C/C(=C\c1ccco1)CN1CCC(C(Cc2ccccc2)N(C)Cc2cn(C)nc2C)CC1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine?
The InChIKey is BESGGSLQFOSWTN-OQKWZONESA-N. The full InChI is InChI=1S/C28H38N4O/c1-22(17-27-11-8-16-33-27)19-32-14-12-25(13-15-32)28(18-24-9-6-5-7-10-24)30(3)20-26-21-31(4)29-23(26)2/h5-11,16-17,21,25,28H,12-15,18-20H2,1-4H3/b22-17+.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine has a molecular weight of 446.64 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 45195766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).