1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine

C23H29ClFN3O2 — CID 68968609

IUPAC1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
SMILESCC(CCN)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29ClFN3O2/c1-16(6-9-26)27-10-7-19(8-11-27)28(14-17-12-18(24)2-4-21(17)25)20-3-5-22-23(13-20)30-15-29-22/h2-5,12-13,16,19H,6-11,14-15,26H2,1H3
InChIKeyOOPYZEZRZMALAO-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.42
Rot. Bonds7

About 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine

1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 68968609) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
PubChem CID68968609
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
SMILESCC(CCN)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29ClFN3O2/c1-16(6-9-26)27-10-7-19(8-11-27)28(14-17-12-18(24)2-4-21(17)25)20-3-5-22-23(13-20)30-15-29-22/h2-5,12-13,16,19H,6-11,14-15,26H2,1H3
InChIKeyOOPYZEZRZMALAO-UHFFFAOYSA-N
XLogP4.42
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine (CID 68968609) is 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine is CC(CCN)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is OOPYZEZRZMALAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-16(6-9-26)27-10-7-19(8-11-27)28(14-17-12-18(24)2-4-21(17)25)20-3-5-22-23(13-20)30-15-29-22/h2-5,12-13,16,19H,6-11,14-15,26H2,1H3.
What are the key properties of 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine?
1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 433.96 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-N-(1,3-benzodioxol-5-yl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 68968609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).