N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride

C20H31ClN2O2 — CID 119621136

IUPACN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C20H30N2O2.ClH/c23-20(22-13-12-21-17-8-3-1-2-4-9-17)15-19-18-10-6-5-7-16(18)11-14-24-19;/h5-7,10,17,19,21H,1-4,8-9,11-15H2,(H,22,23);1H
InChIKeyUCZNNTXVWSBMTO-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride (PubChem CID 119621136) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
PubChem CID119621136
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C20H30N2O2.ClH/c23-20(22-13-12-21-17-8-3-1-2-4-9-17)15-19-18-10-6-5-7-16(18)11-14-24-19;/h5-7,10,17,19,21H,1-4,8-9,11-15H2,(H,22,23);1H
InChIKeyUCZNNTXVWSBMTO-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
CID 95784485
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119537513
2-(3,4-dihydro-1H-isochromen-1-yl)-N-piperidin-3-ylacetamide
CID 119428540
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 111386279
N-(cyclopentylmethylsulfonyl)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 99564459
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119458979
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813262
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride (CID 119621136) is N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride is Cl.O=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride?
The InChIKey is UCZNNTXVWSBMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c23-20(22-13-12-21-17-8-3-1-2-4-9-17)15-19-18-10-6-5-7-16(18)11-14-24-19;/h5-7,10,17,19,21H,1-4,8-9,11-15H2,(H,22,23);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 119621136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).