(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C19H28N3O2+ — CID 8896865

IUPAC(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H27N3O2/c1-14(22-12-11-15-7-5-6-8-16(15)13-22)18(23)21-19(24)20-17-9-3-2-4-10-17/h5-8,14,17H,2-4,9-13H2,1H3,(H2,20,21,23,24)/p+1/t14-/m1/s1
InChIKeyPSAQRJGYUKTQFN-CQSZACIVSA-O
MW330.45 g/mol
LogP1.17
Rot. Bonds3

About (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8896865) has the molecular formula C19H28N3O2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8896865
Molecular FormulaC19H28N3O2+
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC Name(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H27N3O2/c1-14(22-12-11-15-7-5-6-8-16(15)13-22)18(23)21-19(24)20-17-9-3-2-4-10-17/h5-8,14,17H,2-4,9-13H2,1H3,(H2,20,21,23,24)/p+1/t14-/m1/s1
InChIKeyPSAQRJGYUKTQFN-CQSZACIVSA-O
XLogP1.17
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896287
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9388237
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
(2S)-N-cyclopentyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8513050
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
CID 7777019
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2S)-N-(cyclopentylcarbamoyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249196

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8896865) is (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is PSAQRJGYUKTQFN-CQSZACIVSA-O. The full InChI is InChI=1S/C19H27N3O2/c1-14(22-12-11-15-7-5-6-8-16(15)13-22)18(23)21-19(24)20-17-9-3-2-4-10-17/h5-8,14,17H,2-4,9-13H2,1H3,(H2,20,21,23,24)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 330.45 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).