N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride

C21H26ClN3O5 — CID 120945470

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NCC3CNCC3O)cc2)c1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-28-18-4-2-3-16(9-18)24-20(26)13-29-17-7-5-14(6-8-17)21(27)23-11-15-10-22-12-19(15)25;/h2-9,15,19,22,25H,10-13H2,1H3,(H,23,27)(H,24,26);1H
InChIKeyTWKGYRPYDUTOJE-UHFFFAOYSA-N
MW435.91 g/mol
LogP1.44
Rot. Bonds8

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride (PubChem CID 120945470) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride
PubChem CID120945470
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)NCC3CNCC3O)cc2)c1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-28-18-4-2-3-16(9-18)24-20(26)13-29-17-7-5-14(6-8-17)21(27)23-11-15-10-22-12-19(15)25;/h2-9,15,19,22,25H,10-13H2,1H3,(H,23,27)(H,24,26);1H
InChIKeyTWKGYRPYDUTOJE-UHFFFAOYSA-N
XLogP1.44
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-pyrrolidin-3-ylbenzamide
CID 119452649
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-(2-phenoxyethyl)benzamide
CID 27758187
2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
N-(2-amino-1-cyclopropylethyl)-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride
CID 119616067
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methoxyethoxy)benzamide;hydrochloride
CID 120946250
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55589061
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 154775568
N-ethyl-4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-methylbenzamide
CID 134057921
N-[2-(3-chlorophenyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
CID 27838613
2-[4-(aminomethyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 16795321

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride (CID 120945470) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride is COc1cccc(NC(=O)COc2ccc(C(=O)NCC3CNCC3O)cc2)c1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride?
The InChIKey is TWKGYRPYDUTOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5.ClH/c1-28-18-4-2-3-16(9-18)24-20(26)13-29-17-7-5-14(6-8-17)21(27)23-11-15-10-22-12-19(15)25;/h2-9,15,19,22,25H,10-13H2,1H3,(H,23,27)(H,24,26);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide;hydrochloride is sourced from PubChem (CID 120945470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).