8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine

C25H29ClFN3O2 — CID 67400120

IUPAC8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H29ClFN3O2/c1-3-31-21-14-17(15-22(24(21)27)32-4-2)16-30-12-10-19(11-13-30)28-23-9-8-18-6-5-7-20(26)25(18)29-23/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,28,29)
InChIKeyOBNMRWJJDCDEJA-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.90
Rot. Bonds8

About 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine

8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine (PubChem CID 67400120) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
PubChem CID67400120
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H29ClFN3O2/c1-3-31-21-14-17(15-22(24(21)27)32-4-2)16-30-12-10-19(11-13-30)28-23-9-8-18-6-5-7-20(26)25(18)29-23/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,28,29)
InChIKeyOBNMRWJJDCDEJA-UHFFFAOYSA-N
XLogP5.90
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400703
8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67401361
8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67402123
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
CID 24851796
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 24872409
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67401247
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine (CID 67400120) is 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine is CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1F.
What is the InChIKey of 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The InChIKey is OBNMRWJJDCDEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c1-3-31-21-14-17(15-22(24(21)27)32-4-2)16-30-12-10-19(11-13-30)28-23-9-8-18-6-5-7-20(26)25(18)29-23/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,28,29).
What are the key properties of 8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine?
8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine has a molecular weight of 457.98 g/mol, XLogP of 5.90, 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-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine is sourced from PubChem (CID 67400120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).