4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide

C21H26ClN3O5 — CID 10274672

IUPAC4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide
SMILESNc1cc(OCCO)c(C(=O)NC2CCN(Cc3cccc(O)c3O)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O5/c22-16-10-15(19(11-17(16)23)30-9-8-26)21(29)24-14-4-6-25(7-5-14)12-13-2-1-3-18(27)20(13)28/h1-3,10-11,14,26-28H,4-9,12,23H2,(H,24,29)
InChIKeyCIGIHKXMFNYWDC-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.10
Rot. Bonds7

About 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide

4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide (PubChem CID 10274672) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide
PubChem CID10274672
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide
SMILESNc1cc(OCCO)c(C(=O)NC2CCN(Cc3cccc(O)c3O)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O5/c22-16-10-15(19(11-17(16)23)30-9-8-26)21(29)24-14-4-6-25(7-5-14)12-13-2-1-3-18(27)20(13)28/h1-3,10-11,14,26-28H,4-9,12,23H2,(H,24,29)
InChIKeyCIGIHKXMFNYWDC-UHFFFAOYSA-N
XLogP2.10
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 119899547
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
CID 19742826
4-amino-5-chloro-N-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide?
The IUPAC name of 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide (CID 10274672) is 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide is Nc1cc(OCCO)c(C(=O)NC2CCN(Cc3cccc(O)c3O)CC2)cc1Cl.
What is the InChIKey of 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide?
The InChIKey is CIGIHKXMFNYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c22-16-10-15(19(11-17(16)23)30-9-8-26)21(29)24-14-4-6-25(7-5-14)12-13-2-1-3-18(27)20(13)28/h1-3,10-11,14,26-28H,4-9,12,23H2,(H,24,29).
What are the key properties of 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide?
4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide has a molecular weight of 435.91 g/mol, XLogP of 2.10, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 10274672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).