N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide

C19H30N2O3 — CID 142873979

IUPACN-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide
SMILESCC(=O)NCCCNC1COC(C)(C)c2ccc(OC(C)C)cc21
InChIInChI=1S/C19H30N2O3/c1-13(2)24-15-7-8-17-16(11-15)18(12-23-19(17,4)5)21-10-6-9-20-14(3)22/h7-8,11,13,18,21H,6,9-10,12H2,1-5H3,(H,20,22)
InChIKeyRALOHCBJVGBJNG-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.90
Rot. Bonds7

About N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide

N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide (PubChem CID 142873979) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide
PubChem CID142873979
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC NameN-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide
SMILESCC(=O)NCCCNC1COC(C)(C)c2ccc(OC(C)C)cc21
InChIInChI=1S/C19H30N2O3/c1-13(2)24-15-7-8-17-16(11-15)18(12-23-19(17,4)5)21-10-6-9-20-14(3)22/h7-8,11,13,18,21H,6,9-10,12H2,1-5H3,(H,20,22)
InChIKeyRALOHCBJVGBJNG-UHFFFAOYSA-N
XLogP2.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68538494
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644447
(4S)-4-bromo-1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromene
CID 129391946
1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide
CID 142873950
[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 68536301
7,7-dimethyl-3-propan-2-yloxy-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63513012
N-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]acetamide
CID 43770338
2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid
CID 55182410
N-[2-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]ethyl]acetamide
CID 122556142
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
N-[3-oxo-3-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]propyl]acetamide
CID 4789042
2,2-dimethyl-N-(2-methyl-4-propan-2-yloxyphenyl)-1,3-dioxan-5-amine
CID 106658628

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide?
The IUPAC name of N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide (CID 142873979) is N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide.
What is the SMILES notation for N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide?
The canonical SMILES for N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide is CC(=O)NCCCNC1COC(C)(C)c2ccc(OC(C)C)cc21.
What is the InChIKey of N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide?
The InChIKey is RALOHCBJVGBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)24-15-7-8-17-16(11-15)18(12-23-19(17,4)5)21-10-6-9-20-14(3)22/h7-8,11,13,18,21H,6,9-10,12H2,1-5H3,(H,20,22).
What are the key properties of N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide?
N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide has a molecular weight of 334.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]propyl]acetamide is sourced from PubChem (CID 142873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).