N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide

C24H30ClN3O5 — CID 68961999

IUPACN-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
SMILESNCCNC(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H30ClN3O5/c25-17-1-4-21-16(11-17)13-24(33-21)5-9-28(10-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)27-8-7-26/h1-4,11-12,19,29-30H,5-10,13-15,26H2,(H,27,31)/t19-/m1/s1
InChIKeyRBWHUCBCXNBGJS-LJQANCHMSA-N
MW475.97 g/mol
LogP1.94
Rot. Bonds8

About N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide

N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide (PubChem CID 68961999) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
PubChem CID68961999
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC NameN-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
SMILESNCCNC(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H30ClN3O5/c25-17-1-4-21-16(11-17)13-24(33-21)5-9-28(10-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)27-8-7-26/h1-4,11-12,19,29-30H,5-10,13-15,26H2,(H,27,31)/t19-/m1/s1
InChIKeyRBWHUCBCXNBGJS-LJQANCHMSA-N
XLogP1.94
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-acetamidoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 10391877
N-(2-acetamidoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961231
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
CID 68959680
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 25012909
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 68963689
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone
CID 68957652
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methoxy]benzamide
CID 68958968
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
(2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
CID 69149207
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-methoxybenzamide
CID 68959625
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
CID 72945510

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide (CID 68961999) is N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide is NCCNC(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The InChIKey is RBWHUCBCXNBGJS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c25-17-1-4-21-16(11-17)13-24(33-21)5-9-28(10-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)27-8-7-26/h1-4,11-12,19,29-30H,5-10,13-15,26H2,(H,27,31)/t19-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide has a molecular weight of 475.97 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide is sourced from PubChem (CID 68961999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).