[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone

C30H33N3O4 — CID 170562866

IUPAC[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1ccc(OCC(O)CNc2ccncc2)cc1)c1c(CCCN2CCCC2)oc2ccccc12
InChIInChI=1S/C30H33N3O4/c34-24(20-32-23-13-15-31-16-14-23)21-36-25-11-9-22(10-12-25)30(35)29-26-6-1-2-7-27(26)37-28(29)8-5-19-33-17-3-4-18-33/h1-2,6-7,9-16,24,34H,3-5,8,17-21H2,(H,31,32)
InChIKeyVPDCXKXVBUDHCS-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.94
Rot. Bonds12

About [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone

[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone (PubChem CID 170562866) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone
PubChem CID170562866
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1ccc(OCC(O)CNc2ccncc2)cc1)c1c(CCCN2CCCC2)oc2ccccc12
InChIInChI=1S/C30H33N3O4/c34-24(20-32-23-13-15-31-16-14-23)21-36-25-11-9-22(10-12-25)30(35)29-26-6-1-2-7-27(26)37-28(29)8-5-19-33-17-3-4-18-33/h1-2,6-7,9-16,24,34H,3-5,8,17-21H2,(H,31,32)
InChIKeyVPDCXKXVBUDHCS-UHFFFAOYSA-N
XLogP4.94
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]-(2-propyl-1-benzofuran-3-yl)methanone
CID 13423021
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
CID 11645865
2-(piperidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 63569906
1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669530
N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141449435
N-(6-piperidin-1-ylhexyl)pyridin-4-amine;dihydrochloride
CID 11151770
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
1-[2-[(4-ethoxyphenyl)methyl]-1-benzofuran-3-yl]-2-pyrrolidin-1-ylethanone;hydrochloride
CID 158957752
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone (CID 170562866) is [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone is O=C(c1ccc(OCC(O)CNc2ccncc2)cc1)c1c(CCCN2CCCC2)oc2ccccc12.
What is the InChIKey of [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone?
The InChIKey is VPDCXKXVBUDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c34-24(20-32-23-13-15-31-16-14-23)21-36-25-11-9-22(10-12-25)30(35)29-26-6-1-2-7-27(26)37-28(29)8-5-19-33-17-3-4-18-33/h1-2,6-7,9-16,24,34H,3-5,8,17-21H2,(H,31,32).
What are the key properties of [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone?
[4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone has a molecular weight of 499.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(pyridin-4-ylamino)propoxy]phenyl]-[2-(3-pyrrolidin-1-ylpropyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 170562866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).