3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde

C24H39FN4O2 — CID 160755864

IUPAC3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)CC1.CN1CCC(CNc2ccc(N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C17H26FN3O.C7H13NO/c1-20-6-4-14(5-7-20)13-19-15-2-3-17(16(18)12-15)21-8-10-22-11-9-21;1-8-4-2-7(6-9)3-5-8/h2-3,12,14,19H,4-11,13H2,1H3;6-7H,2-5H2,1H3
InChIKeyRXKOVGMRISMASW-UHFFFAOYSA-N
MW434.60 g/mol
LogP2.94
Rot. Bonds5

About 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde

3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde (PubChem CID 160755864) has the molecular formula C24H39FN4O2 and a molecular weight of 434.60 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde
PubChem CID160755864
Molecular FormulaC24H39FN4O2
Molecular Weight434.60 g/mol
Exact Mass434.31
IUPAC Name3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)CC1.CN1CCC(CNc2ccc(N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C17H26FN3O.C7H13NO/c1-20-6-4-14(5-7-20)13-19-15-2-3-17(16(18)12-15)21-8-10-22-11-9-21;1-8-4-2-7(6-9)3-5-8/h2-3,12,14,19H,4-11,13H2,1H3;6-7H,2-5H2,1H3
InChIKeyRXKOVGMRISMASW-UHFFFAOYSA-N
XLogP2.94
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde?
The IUPAC name of 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde (CID 160755864) is 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde?
The canonical SMILES for 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde is CN1CCC(C=O)CC1.CN1CCC(CNc2ccc(N3CCOCC3)c(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde?
The InChIKey is RXKOVGMRISMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.C7H13NO/c1-20-6-4-14(5-7-20)13-19-15-2-3-17(16(18)12-15)21-8-10-22-11-9-21;1-8-4-2-7(6-9)3-5-8/h2-3,12,14,19H,4-11,13H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde?
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde has a molecular weight of 434.60 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 160755864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).