1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea

C35H38N4O3 — CID 18384063

IUPAC1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccncc3)c3ccccc23)c2occ(CCN3CCCC3)c2c1
InChIInChI=1S/C35H38N4O3/c1-35(2,3)26-20-29-25(14-19-39-17-6-7-18-39)23-42-33(29)31(21-26)38-34(40)37-30-10-11-32(28-9-5-4-8-27(28)30)41-22-24-12-15-36-16-13-24/h4-5,8-13,15-16,20-21,23H,6-7,14,17-19,22H2,1-3H3,(H2,37,38,40)
InChIKeyXSGFQKSJDVLCOL-UHFFFAOYSA-N
MW562.71 g/mol
LogP8.14
Rot. Bonds8

About 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea

1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea (PubChem CID 18384063) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea
PubChem CID18384063
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccncc3)c3ccccc23)c2occ(CCN3CCCC3)c2c1
InChIInChI=1S/C35H38N4O3/c1-35(2,3)26-20-29-25(14-19-39-17-6-7-18-39)23-42-33(29)31(21-26)38-34(40)37-30-10-11-32(28-9-5-4-8-27(28)30)41-22-24-12-15-36-16-13-24/h4-5,8-13,15-16,20-21,23H,6-7,14,17-19,22H2,1-3H3,(H2,37,38,40)
InChIKeyXSGFQKSJDVLCOL-UHFFFAOYSA-N
XLogP8.14
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
CID 169040104
1-(3-fluoro-4-methoxyphenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
CID 169040107
1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 154450922
5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
CID 18406723
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-chloroacetamide;N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;pyrrolidine
CID 158677906
1-(5-tert-butyl-2-methylphenyl)-3-(4-pyridin-4-yloxynaphthalen-1-yl)urea
CID 10180771
methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
CID 18406693
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 15908533
1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
CID 18337521
1-[3-bromo-5-tert-butyl-2-[ethyl(morpholin-4-yl)amino]phenyl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 91075191
1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 70917349
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 118885382

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea (CID 18384063) is 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccncc3)c3ccccc23)c2occ(CCN3CCCC3)c2c1.
What is the InChIKey of 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea?
The InChIKey is XSGFQKSJDVLCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-35(2,3)26-20-29-25(14-19-39-17-6-7-18-39)23-42-33(29)31(21-26)38-34(40)37-30-10-11-32(28-9-5-4-8-27(28)30)41-22-24-12-15-36-16-13-24/h4-5,8-13,15-16,20-21,23H,6-7,14,17-19,22H2,1-3H3,(H2,37,38,40).
What are the key properties of 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea has a molecular weight of 562.71 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 18384063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).