[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C22H27NO3 — CID 175296580

IUPAC[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cc1
InChIInChI=1S/C22H27NO3/c1-4-5-12-25-18-9-6-15(7-10-18)16-8-11-19-17(13-16)14-22(2,3)20(19)26-21(23)24/h6-11,13,20H,4-5,12,14H2,1-3H3,(H2,23,24)
InChIKeyBLPAPKFJPOQEKM-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.25
Rot. Bonds6

About [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296580) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296580
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cc1
InChIInChI=1S/C22H27NO3/c1-4-5-12-25-18-9-6-15(7-10-18)16-8-11-19-17(13-16)14-22(2,3)20(19)26-21(23)24/h6-11,13,20H,4-5,12,14H2,1-3H3,(H2,23,24)
InChIKeyBLPAPKFJPOQEKM-UHFFFAOYSA-N
XLogP5.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296936
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175498011
[5-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 174231699
[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498078
[5-(3,4-dimethylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296717
[2,2-dimethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl] carbamate
CID 175296612
[2,2-dimethyl-5-(3-methylsulfanylphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175378977
[(1R)-6-ethoxy-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498027
[5-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296893
(2,2-dimethyl-5-quinolin-3-yl-1,3-dihydroinden-1-yl) carbamate
CID 175296735
[5-(2,5-dimethylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296886
[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175497935

Frequently Asked Questions

What is the IUPAC name of [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296580) is [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3OC(N)=O)cc1.
What is the InChIKey of [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is BLPAPKFJPOQEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-5-12-25-18-9-6-15(7-10-18)16-8-11-19-17(13-16)14-22(2,3)20(19)26-21(23)24/h6-11,13,20H,4-5,12,14H2,1-3H3,(H2,23,24).
What are the key properties of [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 353.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).