1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea

C37H53N3O4 — CID 164623650

IUPAC1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
SMILESCCCCc1oc2ccc(NC(=O)NC3CCCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C37H53N3O4/c1-4-7-16-34-35(32-27-30(19-22-33(32)44-34)39-37(42)38-29-14-11-10-12-15-29)36(41)28-17-20-31(21-18-28)43-26-13-25-40(23-8-5-2)24-9-6-3/h17-22,27,29H,4-16,23-26H2,1-3H3,(H2,38,39,42)
InChIKeyXBWKCKRQBNVHEP-UHFFFAOYSA-N
MW603.85 g/mol
LogP9.13
Rot. Bonds18

About 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea

1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea (PubChem CID 164623650) has the molecular formula C37H53N3O4 and a molecular weight of 603.85 g/mol. Its IUPAC name is 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
PubChem CID164623650
Molecular FormulaC37H53N3O4
Molecular Weight603.85 g/mol
Exact Mass603.40
IUPAC Name1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
SMILESCCCCc1oc2ccc(NC(=O)NC3CCCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C37H53N3O4/c1-4-7-16-34-35(32-27-30(19-22-33(32)44-34)39-37(42)38-29-14-11-10-12-15-29)36(41)28-17-20-31(21-18-28)43-26-13-25-40(23-8-5-2)24-9-6-3/h17-22,27,29H,4-16,23-26H2,1-3H3,(H2,38,39,42)
InChIKeyXBWKCKRQBNVHEP-UHFFFAOYSA-N
XLogP9.13
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea with MolForge

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Related Compounds

[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
1-cyclopentyl-3-(4-propoxyphenyl)urea
CID 110774502
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea?
The IUPAC name of 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea (CID 164623650) is 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea is CCCCc1oc2ccc(NC(=O)NC3CCCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea?
The InChIKey is XBWKCKRQBNVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O4/c1-4-7-16-34-35(32-27-30(19-22-33(32)44-34)39-37(42)38-29-14-11-10-12-15-29)36(41)28-17-20-31(21-18-28)43-26-13-25-40(23-8-5-2)24-9-6-3/h17-22,27,29H,4-16,23-26H2,1-3H3,(H2,38,39,42).
What are the key properties of 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea?
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea has a molecular weight of 603.85 g/mol, XLogP of 9.13, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea is sourced from PubChem (CID 164623650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).