3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide

C21H23ClN2O4 — CID 91058857

IUPAC3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide
SMILESCc1c(CCC2CCCN2C(=O)c2cc(Cl)c(O)cc2O)cccc1C(N)=O
InChIInChI=1S/C21H23ClN2O4/c1-12-13(4-2-6-15(12)20(23)27)7-8-14-5-3-9-24(14)21(28)16-10-17(22)19(26)11-18(16)25/h2,4,6,10-11,14,25-26H,3,5,7-9H2,1H3,(H2,23,27)
InChIKeyWAVOUSGBBVNXKM-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide

3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide (PubChem CID 91058857) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide
PubChem CID91058857
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide
SMILESCc1c(CCC2CCCN2C(=O)c2cc(Cl)c(O)cc2O)cccc1C(N)=O
InChIInChI=1S/C21H23ClN2O4/c1-12-13(4-2-6-15(12)20(23)27)7-8-14-5-3-9-24(14)21(28)16-10-17(22)19(26)11-18(16)25/h2,4,6,10-11,14,25-26H,3,5,7-9H2,1H3,(H2,23,27)
InChIKeyWAVOUSGBBVNXKM-UHFFFAOYSA-N
XLogP3.40
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(3-hydroxy-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 82828961
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345040
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
(3-amino-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076498
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide?
The IUPAC name of 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide (CID 91058857) is 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide is Cc1c(CCC2CCCN2C(=O)c2cc(Cl)c(O)cc2O)cccc1C(N)=O.
What is the InChIKey of 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide?
The InChIKey is WAVOUSGBBVNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12-13(4-2-6-15(12)20(23)27)7-8-14-5-3-9-24(14)21(28)16-10-17(22)19(26)11-18(16)25/h2,4,6,10-11,14,25-26H,3,5,7-9H2,1H3,(H2,23,27).
What are the key properties of 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide?
3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 91058857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).