N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide

C26H28Cl2N4O4 — CID 22115323

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
SMILESCOc1ccc(-c2cnc(OCC(=O)NCC3CCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1OC
InChIInChI=1S/C26H28Cl2N4O4/c1-34-23-6-4-19(10-24(23)35-2)20-12-30-26(31-13-20)36-16-25(33)29-11-18-7-8-32(15-18)14-17-3-5-21(27)22(28)9-17/h3-6,9-10,12-13,18H,7-8,11,14-16H2,1-2H3,(H,29,33)
InChIKeyPFRSNKLKPCYOMB-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.48
Rot. Bonds10

About N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide

N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide (PubChem CID 22115323) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
PubChem CID22115323
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
SMILESCOc1ccc(-c2cnc(OCC(=O)NCC3CCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1OC
InChIInChI=1S/C26H28Cl2N4O4/c1-34-23-6-4-19(10-24(23)35-2)20-12-30-26(31-13-20)36-16-25(33)29-11-18-7-8-32(15-18)14-17-3-5-21(27)22(28)9-17/h3-6,9-10,12-13,18H,7-8,11,14-16H2,1-2H3,(H,29,33)
InChIKeyPFRSNKLKPCYOMB-UHFFFAOYSA-N
XLogP4.48
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
CID 142847667
N-[[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42362575
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 22257906
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-pyrimidin-2-yloxyacetamide
CID 22396240
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
1-[(3,4-dichlorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43920044
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(5-methyl-2-phenyl-2H-1,3-oxazol-3-yl)acetamide
CID 22115349
N-[(1-ethylpiperidin-4-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 51092761

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide (CID 22115323) is N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide is COc1ccc(-c2cnc(OCC(=O)NCC3CCN(Cc4ccc(Cl)c(Cl)c4)C3)nc2)cc1OC.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The InChIKey is PFRSNKLKPCYOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-34-23-6-4-19(10-24(23)35-2)20-12-30-26(31-13-20)36-16-25(33)29-11-18-7-8-32(15-18)14-17-3-5-21(27)22(28)9-17/h3-6,9-10,12-13,18H,7-8,11,14-16H2,1-2H3,(H,29,33).
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide has a molecular weight of 531.44 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide is sourced from PubChem (CID 22115323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).