N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide

C25H31ClN2O4 — CID 10226384

IUPACN-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)c(OCC(O)CN2CCC(Oc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H31ClN2O4/c1-17-5-10-23(27-25(30)18-3-2-4-18)24(13-17)31-16-20(29)14-28-12-11-22(15-28)32-21-8-6-19(26)7-9-21/h5-10,13,18,20,22,29H,2-4,11-12,14-16H2,1H3,(H,27,30)
InChIKeyNAXZMRBEIFBMFH-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.28
Rot. Bonds9

About N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide

N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide (PubChem CID 10226384) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
PubChem CID10226384
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC NameN-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)c(OCC(O)CN2CCC(Oc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H31ClN2O4/c1-17-5-10-23(27-25(30)18-3-2-4-18)24(13-17)31-16-20(29)14-28-12-11-22(15-28)32-21-8-6-19(26)7-9-21/h5-10,13,18,20,22,29H,2-4,11-12,14-16H2,1H3,(H,27,30)
InChIKeyNAXZMRBEIFBMFH-UHFFFAOYSA-N
XLogP4.28
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]-2-pyrrolidin-1-ylacetamide
CID 139966276
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
N-[2-[3-[3-(3,4-difluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-5-methylphenyl]acetamide
CID 10295631
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 75521225
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10224508

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide (CID 10226384) is N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide is Cc1ccc(NC(=O)C2CCC2)c(OCC(O)CN2CCC(Oc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide?
The InChIKey is NAXZMRBEIFBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-17-5-10-23(27-25(30)18-3-2-4-18)24(13-17)31-16-20(29)14-28-12-11-22(15-28)32-21-8-6-19(26)7-9-21/h5-10,13,18,20,22,29H,2-4,11-12,14-16H2,1H3,(H,27,30).
What are the key properties of N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide?
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide has a molecular weight of 458.99 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide is sourced from PubChem (CID 10226384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).