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

C24H30ClN3O5 — CID 10435088

IUPACN-(2-aminoethyl)-2-[(2S)-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-/m0/s1
InChIKeyRBWHUCBCXNBGJS-IBGZPJMESA-N
MW475.97 g/mol
LogP1.94
Rot. Bonds8

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

N-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide (PubChem CID 10435088) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
PubChem CID10435088
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC NameN-(2-aminoethyl)-2-[(2S)-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-/m0/s1
InChIKeyRBWHUCBCXNBGJS-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide (CID 10435088) is N-(2-aminoethyl)-2-[(2S)-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-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2S)-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-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
The InChIKey is RBWHUCBCXNBGJS-IBGZPJMESA-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-/m0/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide?
N-(2-aminoethyl)-2-[(2S)-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-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide is sourced from PubChem (CID 10435088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).