4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride

C21H28Cl3N3O4 — CID 21156202

IUPAC4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(Cl)c2)CCO1.Cl.O
InChIInChI=1S/C21H25Cl2N3O3.ClH.H2O/c1-2-28-20-10-19(24)18(23)9-17(20)21(27)25-11-16-13-26(6-7-29-16)12-14-4-3-5-15(22)8-14;;/h3-5,8-10,16H,2,6-7,11-13,24H2,1H3,(H,25,27);1H;1H2
InChIKeyWMKMNFNLRCDTIE-UHFFFAOYSA-N
MW492.83 g/mol
LogP3.20
Rot. Bonds7

About 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride

4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride (PubChem CID 21156202) has the molecular formula C21H28Cl3N3O4 and a molecular weight of 492.83 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
PubChem CID21156202
Molecular FormulaC21H28Cl3N3O4
Molecular Weight492.83 g/mol
Exact Mass491.11
IUPAC Name4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(Cl)c2)CCO1.Cl.O
InChIInChI=1S/C21H25Cl2N3O3.ClH.H2O/c1-2-28-20-10-19(24)18(23)9-17(20)21(27)25-11-16-13-26(6-7-29-16)12-14-4-3-5-15(22)8-14;;/h3-5,8-10,16H,2,6-7,11-13,24H2,1H3,(H,25,27);1H;1H2
InChIKeyWMKMNFNLRCDTIE-UHFFFAOYSA-N
XLogP3.20
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-(3-phenylpropoxy)benzamide
CID 14881958
4-amino-2-(3-aminopropoxy)-N-[(4-benzylmorpholin-2-yl)methyl]-5-chlorobenzamide
CID 14881951
4-amino-5-chloro-N-[[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 14877428
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008
4-amino-5-chloro-N-[[4-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 25015761
4-amino-5-chloro-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-(3-methylbut-2-enoxy)benzamide
CID 14881964
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-4-(furan-2-yl)benzamide
CID 168526206
4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
CID 6450587
N-(4-amino-5-chloro-2-ethoxyphenyl)-2-(4-benzylmorpholin-2-yl)acetamide
CID 11741926

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride (CID 21156202) is 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride is CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(Cl)c2)CCO1.Cl.O.
What is the InChIKey of 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride?
The InChIKey is WMKMNFNLRCDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3.ClH.H2O/c1-2-28-20-10-19(24)18(23)9-17(20)21(27)25-11-16-13-26(6-7-29-16)12-14-4-3-5-15(22)8-14;;/h3-5,8-10,16H,2,6-7,11-13,24H2,1H3,(H,25,27);1H;1H2.
What are the key properties of 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride?
4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride has a molecular weight of 492.83 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride is sourced from PubChem (CID 21156202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).