3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide

C25H37NO5 — CID 6613130

IUPAC3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)CCCC(C)(C)O)cc2cc(C3(O)CCCC3)oc12
InChIInChI=1S/C25H37NO5/c1-17(8-7-11-24(2,3)28)26-22(27)10-9-18-14-19-16-21(25(29)12-5-6-13-25)31-23(19)20(15-18)30-4/h14-17,28-29H,5-13H2,1-4H3,(H,26,27)
InChIKeyPCIHPRYHKKJTRA-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.58
Rot. Bonds10

About 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide

3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide (PubChem CID 6613130) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
PubChem CID6613130
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)CCCC(C)(C)O)cc2cc(C3(O)CCCC3)oc12
InChIInChI=1S/C25H37NO5/c1-17(8-7-11-24(2,3)28)26-22(27)10-9-18-14-19-16-21(25(29)12-5-6-13-25)31-23(19)20(15-18)30-4/h14-17,28-29H,5-13H2,1-4H3,(H,26,27)
InChIKeyPCIHPRYHKKJTRA-UHFFFAOYSA-N
XLogP4.58
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-hydroxy-6-methylheptan-2-yl)-3-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]propanamide
CID 6613162
N-(6-hydroxy-6-methylheptan-2-yl)-3-(7-methoxy-1-benzofuran-5-yl)propanamide
CID 6613210
3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate
CID 6613213
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
N-[(2R)-1-dibenzofuran-2-ylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 26433371
3-(3,4-dimethoxyphenyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propanamide
CID 55588613
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 86894232
N-[4-(4-bromophenyl)butan-2-yl]-3-(3,5-dimethoxyphenyl)propanamide
CID 60566570
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
N-[1-(aminomethyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119565765

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The IUPAC name of 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide (CID 6613130) is 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide.
What is the SMILES notation for 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The canonical SMILES for 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide is COc1cc(CCC(=O)NC(C)CCCC(C)(C)O)cc2cc(C3(O)CCCC3)oc12.
What is the InChIKey of 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
The InChIKey is PCIHPRYHKKJTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO5/c1-17(8-7-11-24(2,3)28)26-22(27)10-9-18-14-19-16-21(25(29)12-5-6-13-25)31-23(19)20(15-18)30-4/h14-17,28-29H,5-13H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide?
3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide has a molecular weight of 431.57 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide is sourced from PubChem (CID 6613130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).