oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine

C19H24N2O4 — CID 651920

IUPACoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine
SMILESO=C(O)C(=O)O.c1ccc(-n2cccc2CNC2CCCCC2)cc1
InChIInChI=1S/C17H22N2.C2H2O4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19(17)16-10-5-2-6-11-16;3-1(4)2(5)6/h2,5-7,10-13,15,18H,1,3-4,8-9,14H2;(H,3,4)(H,5,6)
InChIKeyLTSKCFJMVAIHMP-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.06
Rot. Bonds4

About oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine

oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine (PubChem CID 651920) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine.

Molecular Properties

Compound Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine
PubChem CID651920
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameoxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine
SMILESO=C(O)C(=O)O.c1ccc(-n2cccc2CNC2CCCCC2)cc1
InChIInChI=1S/C17H22N2.C2H2O4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19(17)16-10-5-2-6-11-16;3-1(4)2(5)6/h2,5-7,10-13,15,18H,1,3-4,8-9,14H2;(H,3,4)(H,5,6)
InChIKeyLTSKCFJMVAIHMP-UHFFFAOYSA-N
XLogP3.06
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine?
The IUPAC name of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine (CID 651920) is oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine.
What is the SMILES notation for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine?
The canonical SMILES for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine is O=C(O)C(=O)O.c1ccc(-n2cccc2CNC2CCCCC2)cc1.
What is the InChIKey of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine?
The InChIKey is LTSKCFJMVAIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2.C2H2O4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19(17)16-10-5-2-6-11-16;3-1(4)2(5)6/h2,5-7,10-13,15,18H,1,3-4,8-9,14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine?
oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine has a molecular weight of 344.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[(1-phenylpyrrol-2-yl)methyl]cyclohexanamine is sourced from PubChem (CID 651920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).