(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide

C22H27N2O3+ — CID 2462122

IUPAC(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)[NH+]1CCCCCC1)oc1ccccc12
InChIInChI=1S/C22H26N2O3/c1-15(24-11-7-3-4-8-12-24)22(25)23-18-14-20-17(13-21(18)26-2)16-9-5-6-10-19(16)27-20/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyXAERRZVTCOBAHM-OAHLLOKOSA-O
MW367.47 g/mol
LogP3.38
Rot. Bonds4

About (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide

(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide (PubChem CID 2462122) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
PubChem CID2462122
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)[NH+]1CCCCCC1)oc1ccccc12
InChIInChI=1S/C22H26N2O3/c1-15(24-11-7-3-4-8-12-24)22(25)23-18-14-20-17(13-21(18)26-2)16-9-5-6-10-19(16)27-20/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1
InChIKeyXAERRZVTCOBAHM-OAHLLOKOSA-O
XLogP3.38
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935327
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717571
(2R)-2-[2-(hydroxymethyl)anilino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2421462
(2R)-2-(carbamoylamino)-N-(2-methoxydibenzofuran-3-yl)-3-methylbutanamide
CID 40799365
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
(2S)-2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2317955
(2S)-2-(2-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7815222
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811454
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
2-(4-acetamidophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4805328
(2S)-2-(4-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7962389

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide?
The IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide (CID 2462122) is (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide.
What is the SMILES notation for (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide?
The canonical SMILES for (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide is COc1cc2c(cc1NC(=O)[C@@H](C)[NH+]1CCCCCC1)oc1ccccc12.
What is the InChIKey of (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide?
The InChIKey is XAERRZVTCOBAHM-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H26N2O3/c1-15(24-11-7-3-4-8-12-24)22(25)23-18-14-20-17(13-21(18)26-2)16-9-5-6-10-19(16)27-20/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide?
(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide is sourced from PubChem (CID 2462122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).