acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide

C37H49N3O5 — CID 69146348

IUPACacetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCC(=O)O.Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)CCC3CCCCC3)CC2)cc1
InChIInChI=1S/C35H45N3O3.C2H4O2/c1-27-15-18-30(19-16-27)38(35(40)33-14-8-26-41-33)31-21-24-37(25-22-31)23-7-12-29-11-5-6-13-32(29)36-34(39)20-17-28-9-3-2-4-10-28;1-2(3)4/h5-6,8,11,13-16,18-19,26,28,31H,2-4,7,9-10,12,17,20-25H2,1H3,(H,36,39);1H3,(H,3,4)
InChIKeyXTCYNZOWCFZSRH-UHFFFAOYSA-N
MW615.82 g/mol
LogP7.72
Rot. Bonds11

About acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide

acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 69146348) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID69146348
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Nameacetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCC(=O)O.Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)CCC3CCCCC3)CC2)cc1
InChIInChI=1S/C35H45N3O3.C2H4O2/c1-27-15-18-30(19-16-27)38(35(40)33-14-8-26-41-33)31-21-24-37(25-22-31)23-7-12-29-11-5-6-13-32(29)36-34(39)20-17-28-9-3-2-4-10-28;1-2(3)4/h5-6,8,11,13-16,18-19,26,28,31H,2-4,7,9-10,12,17,20-25H2,1H3,(H,36,39);1H3,(H,3,4)
InChIKeyXTCYNZOWCFZSRH-UHFFFAOYSA-N
XLogP7.72
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (CID 69146348) is acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is CC(=O)O.Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=O)CCC3CCCCC3)CC2)cc1.
What is the InChIKey of acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is XTCYNZOWCFZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O3.C2H4O2/c1-27-15-18-30(19-16-27)38(35(40)33-14-8-26-41-33)31-21-24-37(25-22-31)23-7-12-29-11-5-6-13-32(29)36-34(39)20-17-28-9-3-2-4-10-28;1-2(3)4/h5-6,8,11,13-16,18-19,26,28,31H,2-4,7,9-10,12,17,20-25H2,1H3,(H,36,39);1H3,(H,3,4).
What are the key properties of acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[1-[3-[2-(3-cyclohexylpropanoylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 69146348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).