8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine

C25H28ClN3O2 — CID 67402123

IUPAC8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESC=CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)ccc1OC
InChIInChI=1S/C25H28ClN3O2/c1-3-15-31-23-16-18(7-9-22(23)30-2)17-29-13-11-20(12-14-29)27-24-10-8-19-5-4-6-21(26)25(19)28-24/h3-10,16,20H,1,11-15,17H2,2H3,(H,27,28)
InChIKeyFBRVMOFXDJJSCT-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.54
Rot. Bonds8

About 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine

8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine (PubChem CID 67402123) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
PubChem CID67402123
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESC=CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)ccc1OC
InChIInChI=1S/C25H28ClN3O2/c1-3-15-31-23-16-18(7-9-22(23)30-2)17-29-13-11-20(12-14-29)27-24-10-8-19-5-4-6-21(26)25(19)28-24/h3-10,16,20H,1,11-15,17H2,2H3,(H,27,28)
InChIKeyFBRVMOFXDJJSCT-UHFFFAOYSA-N
XLogP5.54
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine (CID 67402123) is 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine is C=CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)ccc1OC.
What is the InChIKey of 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The InChIKey is FBRVMOFXDJJSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-3-15-31-23-16-18(7-9-22(23)30-2)17-29-13-11-20(12-14-29)27-24-10-8-19-5-4-6-21(26)25(19)28-24/h3-10,16,20H,1,11-15,17H2,2H3,(H,27,28).
What are the key properties of 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine has a molecular weight of 437.97 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine is sourced from PubChem (CID 67402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).