4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C33H46N2O4 — CID 126716914

IUPAC4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOCC1CN(c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(O)CC3)c2)C1
InChIInChI=1S/C33H46N2O4/c1-23-17-28(13-16-32(23)39-3)26-9-7-24(8-10-26)21-35(33(37)27-11-14-31(36)15-12-27)30-6-4-5-29(18-30)34-19-25(20-34)22-38-2/h4-6,13,16-18,24-27,31,36H,7-12,14-15,19-22H2,1-3H3
InChIKeyXCUWTLBFEMYQPE-UHFFFAOYSA-N
MW534.74 g/mol
LogP5.94
Rot. Bonds9

About 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 126716914) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID126716914
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOCC1CN(c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(O)CC3)c2)C1
InChIInChI=1S/C33H46N2O4/c1-23-17-28(13-16-32(23)39-3)26-9-7-24(8-10-26)21-35(33(37)27-11-14-31(36)15-12-27)30-6-4-5-29(18-30)34-19-25(20-34)22-38-2/h4-6,13,16-18,24-27,31,36H,7-12,14-15,19-22H2,1-3H3
InChIKeyXCUWTLBFEMYQPE-UHFFFAOYSA-N
XLogP5.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 126716914) is 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COCC1CN(c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(O)CC3)c2)C1.
What is the InChIKey of 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is XCUWTLBFEMYQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-23-17-28(13-16-32(23)39-3)26-9-7-24(8-10-26)21-35(33(37)27-11-14-31(36)15-12-27)30-6-4-5-29(18-30)34-19-25(20-34)22-38-2/h4-6,13,16-18,24-27,31,36H,7-12,14-15,19-22H2,1-3H3.
What are the key properties of 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 534.74 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[3-[3-(methoxymethyl)azetidin-1-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126716914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).