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

C25H30ClN3O2 — CID 67401024

IUPACN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyBWMVHGMDNVJTJV-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.76
Rot. Bonds8

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

N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (PubChem CID 67401024) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
PubChem CID67401024
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyBWMVHGMDNVJTJV-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

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401908
2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
CID 24851796
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine
CID 67147353
2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286721
2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286723
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-5-amine
CID 67198237
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
CID 87286691
2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
CID 87286640
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propan-1-ol
CID 67401138
8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400120

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (CID 67401024) is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is CCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl.
What is the InChIKey of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The InChIKey is BWMVHGMDNVJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-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 N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 67401024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).