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

C20H30N2O2 — CID 119621137

IUPACN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
SMILESO=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C20H30N2O2/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)
InChIKeyAUFZKVXHGCROLB-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.12
Rot. Bonds6

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

N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide (PubChem CID 119621137) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
PubChem CID119621137
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
SMILESO=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C20H30N2O2/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)
InChIKeyAUFZKVXHGCROLB-UHFFFAOYSA-N
XLogP3.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.12
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;hydrochloride
CID 119621136
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-(hydroxymethyl)phenyl]methyl]acetamide
CID 111386279
N-(cyclopentylmethylsulfonyl)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 99564459
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119458979
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
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?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide (CID 119621137) is N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide is O=C(CC1OCCc2ccccc21)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide?
The InChIKey is AUFZKVXHGCROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/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).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide?
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide has a molecular weight of 330.47 g/mol, XLogP of 3.12, 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 is sourced from PubChem (CID 119621137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).