N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide

C25H39BrN2O3 — CID 23029208

IUPACN-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1
InChIInChI=1S/C25H39BrN2O3/c1-19(29)28(14-15-30-2)23-6-4-20(5-7-23)10-12-27-13-11-21(18-27)16-22-17-24(31-3)8-9-25(22)26/h8-9,17,20-21,23H,4-7,10-16,18H2,1-3H3
InChIKeyKXYDFZAFBMDIST-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.77
Rot. Bonds10

About N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide

N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide (PubChem CID 23029208) has the molecular formula C25H39BrN2O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
PubChem CID23029208
Molecular FormulaC25H39BrN2O3
Molecular Weight495.50 g/mol
Exact Mass494.21
IUPAC NameN-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1
InChIInChI=1S/C25H39BrN2O3/c1-19(29)28(14-15-30-2)23-6-4-20(5-7-23)10-12-27-13-11-21(18-27)16-22-17-24(31-3)8-9-25(22)26/h8-9,17,20-21,23H,4-7,10-16,18H2,1-3H3
InChIKeyKXYDFZAFBMDIST-UHFFFAOYSA-N
XLogP4.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide (CID 23029208) is N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)C1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)C2)CC1.
What is the InChIKey of N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is KXYDFZAFBMDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O3/c1-19(29)28(14-15-30-2)23-6-4-20(5-7-23)10-12-27-13-11-21(18-27)16-22-17-24(31-3)8-9-25(22)26/h8-9,17,20-21,23H,4-7,10-16,18H2,1-3H3.
What are the key properties of N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 495.50 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 23029208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).