[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone

C26H33NO3 — CID 13423021

IUPAC[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
SMILESCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCNCC(C)(C)C)cc1
InChIInChI=1S/C26H33NO3/c1-5-9-23-24(21-10-6-7-11-22(21)30-23)25(28)19-12-14-20(15-13-19)29-17-8-16-27-18-26(2,3)4/h6-7,10-15,27H,5,8-9,16-18H2,1-4H3
InChIKeyOZJVMYLDQREZNT-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.02
Rot. Bonds10

About [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone

[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone (PubChem CID 13423021) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
PubChem CID13423021
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
SMILESCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCNCC(C)(C)C)cc1
InChIInChI=1S/C26H33NO3/c1-5-9-23-24(21-10-6-7-11-22(21)30-23)25(28)19-12-14-20(15-13-19)29-17-8-16-27-18-26(2,3)4/h6-7,10-15,27H,5,8-9,16-18H2,1-4H3
InChIKeyOZJVMYLDQREZNT-UHFFFAOYSA-N
XLogP6.02
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.02
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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Related Compounds

(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
2-[3-[4-[2-(ethylamino)ethoxy]-3,5-dimethylbenzoyl]-1-benzofuran-2-yl]acetic acid
CID 143124594
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone?
The IUPAC name of [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone (CID 13423021) is [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone is CCCc1oc2ccccc2c1C(=O)c1ccc(OCCCNCC(C)(C)C)cc1.
What is the InChIKey of [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone?
The InChIKey is OZJVMYLDQREZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-5-9-23-24(21-10-6-7-11-22(21)30-23)25(28)19-12-14-20(15-13-19)29-17-8-16-27-18-26(2,3)4/h6-7,10-15,27H,5,8-9,16-18H2,1-4H3.
What are the key properties of [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone?
[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone has a molecular weight of 407.55 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 13423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).