4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid

C25H27ClN4O7 — CID 6450587

IUPAC4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C#N)cc2)CCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN4O3.C4H4O4/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-4-2-14(10-23)3-5-15;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOAJSXOKDNLFPMP-WLHGVMLRSA-N
MW530.97 g/mol
LogP2.15
Rot. Bonds8

About 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid

4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid (PubChem CID 6450587) has the molecular formula C25H27ClN4O7 and a molecular weight of 530.97 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
PubChem CID6450587
Molecular FormulaC25H27ClN4O7
Molecular Weight530.97 g/mol
Exact Mass530.16
IUPAC Name4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C#N)cc2)CCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN4O3.C4H4O4/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-4-2-14(10-23)3-5-15;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOAJSXOKDNLFPMP-WLHGVMLRSA-N
XLogP2.15
TPSA175.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.97
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
4-amino-5-chloro-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-(3-methylbut-2-enoxy)benzamide
CID 14881964
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-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
CID 59510467
CID 59510467
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid (CID 6450587) is 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid is COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C#N)cc2)CCO1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The InChIKey is OAJSXOKDNLFPMP-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23ClN4O3.C4H4O4/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-4-2-14(10-23)3-5-15;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid has a molecular weight of 530.97 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).