N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide

C23H28ClN3O — CID 20907614

IUPACN-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28ClN3O/c1-17-8-9-21(24)13-22(17)25-23(28)27-11-4-5-18(15-27)14-26-12-10-19-6-2-3-7-20(19)16-26/h2-3,6-9,13,18H,4-5,10-12,14-16H2,1H3,(H,25,28)
InChIKeyLFUODTXJSXEVKI-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.95
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide

N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 20907614) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
PubChem CID20907614
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC NameN-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28ClN3O/c1-17-8-9-21(24)13-22(17)25-23(28)27-11-4-5-18(15-27)14-26-12-10-19-6-2-3-7-20(19)16-26/h2-3,6-9,13,18H,4-5,10-12,14-16H2,1H3,(H,25,28)
InChIKeyLFUODTXJSXEVKI-UHFFFAOYSA-N
XLogP4.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 20907631
N-(5-chloro-2-methylphenyl)-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 75510503
(3R)-N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 97435778
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
N-(5-chloro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 20920182
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
5-[(3R)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879474
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide (CID 20907614) is N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCCC(CN2CCc3ccccc3C2)C1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is LFUODTXJSXEVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-17-8-9-21(24)13-22(17)25-23(28)27-11-4-5-18(15-27)14-26-12-10-19-6-2-3-7-20(19)16-26/h2-3,6-9,13,18H,4-5,10-12,14-16H2,1H3,(H,25,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide?
N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 20907614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).