4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid

C18H21NO3 — CID 120509758

IUPAC4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C18H21NO3/c20-18(21)14-6-8-15(9-7-14)19-12-16-10-11-17(22-16)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9,12H2,(H,20,21)
InChIKeyLEZODROWBSBOFG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.68
Rot. Bonds5

About 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509758) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509758
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C18H21NO3/c20-18(21)14-6-8-15(9-7-14)19-12-16-10-11-17(22-16)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9,12H2,(H,20,21)
InChIKeyLEZODROWBSBOFG-UHFFFAOYSA-N
XLogP3.68
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 65055158
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
3-[5-[(cyclopropylamino)methyl]furan-2-yl]benzonitrile
CID 106886767
2-methyl-N-[(5-phenylfuran-2-yl)methyl]cyclopropan-1-amine
CID 119122257
[5-[(cyclopropylamino)methyl]furan-2-yl]methanol
CID 20559403
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
N-[[5-(2-iodophenyl)furan-2-yl]methyl]cyclopropanamine
CID 43624861
4-[(4-phenylcyclohexyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031272
N-[(5-phenylfuran-2-yl)methyl]adamantan-2-amine
CID 4723399
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
CID 4722636

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid (CID 120509758) is 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccc(-c3ccccc3)o2)CC1.
What is the InChIKey of 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LEZODROWBSBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-18(21)14-6-8-15(9-7-14)19-12-16-10-11-17(22-16)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9,12H2,(H,20,21).
What are the key properties of 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).