N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine

C24H29N3O — CID 67401908

IUPACN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)ccc1C
InChIInChI=1S/C24H29N3O/c1-3-28-23-16-19(9-8-18(23)2)17-27-14-11-21(12-15-27)26-24-22-7-5-4-6-20(22)10-13-25-24/h4-10,13,16,21H,3,11-12,14-15,17H2,1-2H3,(H,25,26)
InChIKeyBKLUFNLXFBRCQA-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.02
Rot. Bonds6

About N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (PubChem CID 67401908) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
PubChem CID67401908
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)ccc1C
InChIInChI=1S/C24H29N3O/c1-3-28-23-16-19(9-8-18(23)2)17-27-14-11-21(12-15-27)26-24-22-7-5-4-6-20(22)10-13-25-24/h4-10,13,16,21H,3,11-12,14-15,17H2,1-2H3,(H,25,26)
InChIKeyBKLUFNLXFBRCQA-UHFFFAOYSA-N
XLogP5.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
2-[[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]amino]pyridine-4-carboxamide
CID 67398804
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-amine
CID 68821598
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 24855588
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 69151737
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286723
formic acid;2-[4-(isoquinolin-1-ylamino)piperidin-1-yl]ethanol
CID 154914907
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (CID 67401908) is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is CCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)ccc1C.
What is the InChIKey of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The InChIKey is BKLUFNLXFBRCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-3-28-23-16-19(9-8-18(23)2)17-27-14-11-21(12-15-27)26-24-22-7-5-4-6-20(22)10-13-25-24/h4-10,13,16,21H,3,11-12,14-15,17H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine has a molecular weight of 375.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 67401908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).