(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide

C17H26ClN2O+ — CID 9460387

IUPAC(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-13-15(18)9-8-10-16(13)19-17(21)14(2)20-11-6-4-3-5-7-12-20/h8-10,14H,3-7,11-12H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyBNQDELZPFPPCFC-CQSZACIVSA-O
MW309.86 g/mol
LogP2.82
Rot. Bonds3

About (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide

(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 9460387) has the molecular formula C17H26ClN2O+ and a molecular weight of 309.86 g/mol. Its IUPAC name is (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID9460387
Molecular FormulaC17H26ClN2O+
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC Name(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-13-15(18)9-8-10-16(13)19-17(21)14(2)20-11-6-4-3-5-7-12-20/h8-10,14H,3-7,11-12H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1
InChIKeyBNQDELZPFPPCFC-CQSZACIVSA-O
XLogP2.82
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444236
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086
N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
CID 21232482
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-2-[4-(2-chlorobenzoyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 9357312
2-[acetyl(prop-2-enyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 84571182

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide (CID 9460387) is (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide is Cc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCCCCCC1.
What is the InChIKey of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is BNQDELZPFPPCFC-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25ClN2O/c1-13-15(18)9-8-10-16(13)19-17(21)14(2)20-11-6-4-3-5-7-12-20/h8-10,14H,3-7,11-12H2,1-2H3,(H,19,21)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide?
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 309.86 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 9460387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).