2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide

C28H31Cl2N3O2 — CID 150165441

IUPAC2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide
SMILESCNC(C(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-31-27(21-13-14-23(29)24(30)17-21)28(35)32(2)25(18-33-15-5-6-16-33)20-11-9-19(10-12-20)22-7-3-4-8-26(22)34/h3-4,7-14,17,25,27,31,34H,5-6,15-16,18H2,1-2H3
InChIKeyFIHNCIAPCOCGJT-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.92
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide

2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide (PubChem CID 150165441) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide
PubChem CID150165441
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide
SMILESCNC(C(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-31-27(21-13-14-23(29)24(30)17-21)28(35)32(2)25(18-33-15-5-6-16-33)20-11-9-19(10-12-20)22-7-3-4-8-26(22)34/h3-4,7-14,17,25,27,31,34H,5-6,15-16,18H2,1-2H3
InChIKeyFIHNCIAPCOCGJT-UHFFFAOYSA-N
XLogP5.92
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dichlorophenyl)-2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl] acetate
CID 10072390
2-(3,4-dichloroanilino)-N,2-dimethyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 59809575
N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 142725877
2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
CID 57489035
N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
CID 46940582
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46941025
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 142734303
2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
CID 142734300
N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide
CID 57488996
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46940758
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488834

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide (CID 150165441) is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide is CNC(C(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2O)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide?
The InChIKey is FIHNCIAPCOCGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-31-27(21-13-14-23(29)24(30)17-21)28(35)32(2)25(18-33-15-5-6-16-33)20-11-9-19(10-12-20)22-7-3-4-8-26(22)34/h3-4,7-14,17,25,27,31,34H,5-6,15-16,18H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide?
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 512.48 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 150165441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).