tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane

C27H40F2N2O3 — CID 142904437

IUPACtert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane
SMILESCC.Cc1cc(F)cc(F)c1.Cc1ccc2c(c1)C(NCCCNC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C18H28N2O3.C7H6F2.C2H6/c1-13-6-7-16-14(12-13)15(8-11-22-16)19-9-5-10-20-17(21)23-18(2,3)4;1-5-2-6(8)4-7(9)3-5;1-2/h6-7,12,15,19H,5,8-11H2,1-4H3,(H,20,21);2-4H,1H3;1-2H3
InChIKeyGJMPTFBKHUQFDA-UHFFFAOYSA-N
MW478.62 g/mol
LogP6.62
Rot. Bonds5

About tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane

tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane (PubChem CID 142904437) has the molecular formula C27H40F2N2O3 and a molecular weight of 478.62 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane
PubChem CID142904437
Molecular FormulaC27H40F2N2O3
Molecular Weight478.62 g/mol
Exact Mass478.30
IUPAC Nametert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane
SMILESCC.Cc1cc(F)cc(F)c1.Cc1ccc2c(c1)C(NCCCNC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C18H28N2O3.C7H6F2.C2H6/c1-13-6-7-16-14(12-13)15(8-11-22-16)19-9-5-10-20-17(21)23-18(2,3)4;1-5-2-6(8)4-7(9)3-5;1-2/h6-7,12,15,19H,5,8-11H2,1-4H3,(H,20,21);2-4H,1H3;1-2H3
InChIKeyGJMPTFBKHUQFDA-UHFFFAOYSA-N
XLogP6.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.62
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane?
The IUPAC name of tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane (CID 142904437) is tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane.
What is the SMILES notation for tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane?
The canonical SMILES for tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane is CC.Cc1cc(F)cc(F)c1.Cc1ccc2c(c1)C(NCCCNC(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane?
The InChIKey is GJMPTFBKHUQFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C7H6F2.C2H6/c1-13-6-7-16-14(12-13)15(8-11-22-16)19-9-5-10-20-17(21)23-18(2,3)4;1-5-2-6(8)4-7(9)3-5;1-2/h6-7,12,15,19H,5,8-11H2,1-4H3,(H,20,21);2-4H,1H3;1-2H3.
What are the key properties of tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane?
tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane has a molecular weight of 478.62 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane is sourced from PubChem (CID 142904437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).