N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide

C32H39N3O2 — CID 43917863

IUPACN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCc5ccccc5C4)c3)CC2)c1
InChIInChI=1S/C32H39N3O2/c1-2-37-31-12-6-9-27(20-31)22-34-16-14-29(15-17-34)32(36)33-21-25-7-5-8-26(19-25)23-35-18-13-28-10-3-4-11-30(28)24-35/h3-12,19-20,29H,2,13-18,21-24H2,1H3,(H,33,36)
InChIKeyGVFBRMWJIFPEEA-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.17
Rot. Bonds9

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 43917863) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID43917863
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCc5ccccc5C4)c3)CC2)c1
InChIInChI=1S/C32H39N3O2/c1-2-37-31-12-6-9-27(20-31)22-34-16-14-29(15-17-34)32(36)33-21-25-7-5-8-26(19-25)23-35-18-13-28-10-3-4-11-30(28)24-35/h3-12,19-20,29H,2,13-18,21-24H2,1H3,(H,33,36)
InChIKeyGVFBRMWJIFPEEA-UHFFFAOYSA-N
XLogP5.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 43917791
N-[(3-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775678
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
1-[(3-methoxyphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917843
1-[(3-ethoxyphenyl)methyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 43923975
N-[(4-ethoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 46774651
1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917777
2,3-dihydroindol-1-yl-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 38106377
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide (CID 43917863) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide is CCOc1cccc(CN2CCC(C(=O)NCc3cccc(CN4CCc5ccccc5C4)c3)CC2)c1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is GVFBRMWJIFPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-2-37-31-12-6-9-27(20-31)22-34-16-14-29(15-17-34)32(36)33-21-25-7-5-8-26(19-25)23-35-18-13-28-10-3-4-11-30(28)24-35/h3-12,19-20,29H,2,13-18,21-24H2,1H3,(H,33,36).
What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide?
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).