(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone

C32H46N2O3 — CID 19754347

IUPAC(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
SMILESCCCCc1oc2ccc(N)cc2c1C(=O)c1cc(C)c(OCCCN(CCCC)CCCC)c(C)c1
InChIInChI=1S/C32H46N2O3/c1-6-9-13-29-30(27-22-26(33)14-15-28(27)37-29)31(35)25-20-23(4)32(24(5)21-25)36-19-12-18-34(16-10-7-2)17-11-8-3/h14-15,20-22H,6-13,16-19,33H2,1-5H3
InChIKeyZFWIRBAOPCZFJA-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.88
Rot. Bonds16

About (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone

(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone (PubChem CID 19754347) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone.

Molecular Properties

Compound Name(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
PubChem CID19754347
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
SMILESCCCCc1oc2ccc(N)cc2c1C(=O)c1cc(C)c(OCCCN(CCCC)CCCC)c(C)c1
InChIInChI=1S/C32H46N2O3/c1-6-9-13-29-30(27-22-26(33)14-15-28(27)37-29)31(35)25-20-23(4)32(24(5)21-25)36-19-12-18-34(16-10-7-2)17-11-8-3/h14-15,20-22H,6-13,16-19,33H2,1-5H3
InChIKeyZFWIRBAOPCZFJA-UHFFFAOYSA-N
XLogP7.88
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
CID 3051683
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
CID 22319716

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone?
The IUPAC name of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone (CID 19754347) is (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone.
What is the SMILES notation for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone?
The canonical SMILES for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone is CCCCc1oc2ccc(N)cc2c1C(=O)c1cc(C)c(OCCCN(CCCC)CCCC)c(C)c1.
What is the InChIKey of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone?
The InChIKey is ZFWIRBAOPCZFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-6-9-13-29-30(27-22-26(33)14-15-28(27)37-29)31(35)25-20-23(4)32(24(5)21-25)36-19-12-18-34(16-10-7-2)17-11-8-3/h14-15,20-22H,6-13,16-19,33H2,1-5H3.
What are the key properties of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone?
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone has a molecular weight of 506.73 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone is sourced from PubChem (CID 19754347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).