[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C21H26N2O3 — CID 175296625

IUPAC[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cn1
InChIInChI=1S/C21H26N2O3/c1-4-5-10-25-18-9-7-15(13-23-18)14-6-8-17-16(11-14)12-21(2,3)19(17)26-20(22)24/h6-9,11,13,19H,4-5,10,12H2,1-3H3,(H2,22,24)
InChIKeyOEINJMMACOGFTQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.65
Rot. Bonds6

About [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296625) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296625
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cn1
InChIInChI=1S/C21H26N2O3/c1-4-5-10-25-18-9-7-15(13-23-18)14-6-8-17-16(11-14)12-21(2,3)19(17)26-20(22)24/h6-9,11,13,19H,4-5,10,12H2,1-3H3,(H2,22,24)
InChIKeyOEINJMMACOGFTQ-UHFFFAOYSA-N
XLogP4.65
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296625) is [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cn1.
What is the InChIKey of [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is OEINJMMACOGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-5-10-25-18-9-7-15(13-23-18)14-6-8-17-16(11-14)12-21(2,3)19(17)26-20(22)24/h6-9,11,13,19H,4-5,10,12H2,1-3H3,(H2,22,24).
What are the key properties of [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).