(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone

C22H24ClNO3 — CID 56926412

IUPAC(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
SMILESCCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-5-20-21(18-14-16(24)8-11-19(18)27-20)22(25)15-6-9-17(10-7-15)26-13-4-12-23/h6-11,14H,2-5,12-13,24H2,1H3
InChIKeyPLPCHRZZJPYGBP-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.60
Rot. Bonds9

About (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone

(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone (PubChem CID 56926412) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone.

Molecular Properties

Compound Name(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
PubChem CID56926412
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
SMILESCCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-5-20-21(18-14-16(24)8-11-19(18)27-20)22(25)15-6-9-17(10-7-15)26-13-4-12-23/h6-11,14H,2-5,12-13,24H2,1H3
InChIKeyPLPCHRZZJPYGBP-UHFFFAOYSA-N
XLogP5.60
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
CID 19754347
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-(3,3-diethoxypropoxy)phenyl]methanone
CID 71498257
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone?
The IUPAC name of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone (CID 56926412) is (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone.
What is the SMILES notation for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone?
The canonical SMILES for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone is CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCCl)cc1.
What is the InChIKey of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone?
The InChIKey is PLPCHRZZJPYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-2-3-5-20-21(18-14-16(24)8-11-19(18)27-20)22(25)15-6-9-17(10-7-15)26-13-4-12-23/h6-11,14H,2-5,12-13,24H2,1H3.
What are the key properties of (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone?
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone has a molecular weight of 385.89 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone is sourced from PubChem (CID 56926412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).