4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid

C25H37ClN4O5 — CID 68572949

IUPAC4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(CCC(=O)O)[C@H]2CN3CCC2CC3)CCO1
InChIInChI=1S/C25H37ClN4O5/c1-2-34-23-12-21(27)20(26)11-18(23)25(33)28-13-17-14-30(9-10-35-17)22(3-4-24(31)32)19-15-29-7-5-16(19)6-8-29/h11-12,16-17,19,22H,2-10,13-15,27H2,1H3,(H,28,33)(H,31,32)/t17-,19-,22?/m0/s1
InChIKeyKQBGOVIUEMBUTQ-UYJNAUHUSA-N
MW509.05 g/mol
LogP2.33
Rot. Bonds10

About 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid

4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid (PubChem CID 68572949) has the molecular formula C25H37ClN4O5 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid
PubChem CID68572949
Molecular FormulaC25H37ClN4O5
Molecular Weight509.05 g/mol
Exact Mass508.25
IUPAC Name4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(CCC(=O)O)[C@H]2CN3CCC2CC3)CCO1
InChIInChI=1S/C25H37ClN4O5/c1-2-34-23-12-21(27)20(26)11-18(23)25(33)28-13-17-14-30(9-10-35-17)22(3-4-24(31)32)19-15-29-7-5-16(19)6-8-29/h11-12,16-17,19,22H,2-10,13-15,27H2,1H3,(H,28,33)(H,31,32)/t17-,19-,22?/m0/s1
InChIKeyKQBGOVIUEMBUTQ-UYJNAUHUSA-N
XLogP2.33
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
4-amino-5-chloro-N-[[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 14877428
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-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
4-amino-5-chloro-2-ethoxy-N-[[4-[[1-(imidazole-1-carbonyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]benzamide
CID 59510491
1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
CID 89066123
[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
CID 89066105
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-(3-phenylpropoxy)benzamide
CID 14881958
4-amino-5-chloro-N-[[4-[(2-chlorophenyl)methyl]-5,5-dimethylmorpholin-2-yl]methyl]-2-ethoxybenzamide
CID 19848616

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid (CID 68572949) is 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid is CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(CCC(=O)O)[C@H]2CN3CCC2CC3)CCO1.
What is the InChIKey of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The InChIKey is KQBGOVIUEMBUTQ-UYJNAUHUSA-N. The full InChI is InChI=1S/C25H37ClN4O5/c1-2-34-23-12-21(27)20(26)11-18(23)25(33)28-13-17-14-30(9-10-35-17)22(3-4-24(31)32)19-15-29-7-5-16(19)6-8-29/h11-12,16-17,19,22H,2-10,13-15,27H2,1H3,(H,28,33)(H,31,32)/t17-,19-,22?/m0/s1.
What are the key properties of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid has a molecular weight of 509.05 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid is sourced from PubChem (CID 68572949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).