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

C25H30ClN3O2 — CID 67401361

IUPAC8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1
InChIInChI=1S/C25H30ClN3O2/c1-3-30-21-14-18(15-22(16-21)31-4-2)17-29-12-10-20(11-13-29)27-24-9-8-19-6-5-7-23(26)25(19)28-24/h5-9,14-16,20H,3-4,10-13,17H2,1-2H3,(H,27,28)
InChIKeyBDSXHEHZNXDMJM-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.76
Rot. Bonds8

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

8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine (PubChem CID 67401361) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
PubChem CID67401361
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1
InChIInChI=1S/C25H30ClN3O2/c1-3-30-21-14-18(15-22(16-21)31-4-2)17-29-12-10-20(11-13-29)27-24-9-8-19-6-5-7-23(26)25(19)28-24/h5-9,14-16,20H,3-4,10-13,17H2,1-2H3,(H,27,28)
InChIKeyBDSXHEHZNXDMJM-UHFFFAOYSA-N
XLogP5.76
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400120
8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400703
8-chloro-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67402123
4-[(8-chloroquinolin-2-yl)amino]piperidine-1-carboxylic acid
CID 154249318
N-(3-chloro-2-methylphenyl)-1-[(4-ethoxyphenyl)methyl]piperidin-4-amine
CID 3587375
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
CID 113400801
4-N-(1-benzylpiperidin-4-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 117092145
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propane-1,2-diol
CID 67399652
2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286723
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propan-1-ol
CID 67401138

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine (CID 67401361) is 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine is CCOc1cc(CN2CCC(Nc3ccc4cccc(Cl)c4n3)CC2)cc(OCC)c1.
What is the InChIKey of 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
The InChIKey is BDSXHEHZNXDMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-3-30-21-14-18(15-22(16-21)31-4-2)17-29-12-10-20(11-13-29)27-24-9-8-19-6-5-7-23(26)25(19)28-24/h5-9,14-16,20H,3-4,10-13,17H2,1-2H3,(H,27,28).
What are the key properties of 8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine?
8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine has a molecular weight of 439.99 g/mol, XLogP of 5.76, 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-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine is sourced from PubChem (CID 67401361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).