(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone

C22H25ClN2O3 — CID 71096098

IUPAC(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(CNCC2CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c23-18-10-17(20(26)11-21(18)27)22(28)25-9-1-2-19(25)16-7-5-15(6-8-16)13-24-12-14-3-4-14/h5-8,10-11,14,19,24,26-27H,1-4,9,12-13H2
InChIKeyNKMWUDUHTCYIFP-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.23
Rot. Bonds6

About (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone

(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 71096098) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID71096098
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(CNCC2CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c23-18-10-17(20(26)11-21(18)27)22(28)25-9-1-2-19(25)16-7-5-15(6-8-16)13-24-12-14-3-4-14/h5-8,10-11,14,19,24,26-27H,1-4,9,12-13H2
InChIKeyNKMWUDUHTCYIFP-UHFFFAOYSA-N
XLogP4.23
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096010
(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71095908
(3-chloro-4-hydroxyphenyl)-[2-[4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenyl]pyrrolidin-1-yl]methanone
CID 143664711
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
(5-chlorofuran-2-yl)-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51935584
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 112806434

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 71096098) is (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(CNCC2CC2)cc1.
What is the InChIKey of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is NKMWUDUHTCYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-18-10-17(20(26)11-21(18)27)22(28)25-9-1-2-19(25)16-7-5-15(6-8-16)13-24-12-14-3-4-14/h5-8,10-11,14,19,24,26-27H,1-4,9,12-13H2.
What are the key properties of (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 400.91 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71096098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).