2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide

C22H30ClN5O4 — CID 141247863

IUPAC2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CC2CCN(CC(=O)C#N)CC2)CCO1
InChIInChI=1S/C22H30ClN5O4/c1-31-21-9-20(25)19(23)8-18(21)22(30)26-11-17-14-28(6-7-32-17)12-15-2-4-27(5-3-15)13-16(29)10-24/h8-9,15,17H,2-7,11-14,25H2,1H3,(H,26,30)
InChIKeyXRQKHOWOUSUKRX-UHFFFAOYSA-N
MW463.97 g/mol
LogP1.17
Rot. Bonds8

About 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide

2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide (PubChem CID 141247863) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide.

Molecular Properties

Compound Name2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
PubChem CID141247863
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC Name2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CC2CCN(CC(=O)C#N)CC2)CCO1
InChIInChI=1S/C22H30ClN5O4/c1-31-21-9-20(25)19(23)8-18(21)22(30)26-11-17-14-28(6-7-32-17)12-15-2-4-27(5-3-15)13-16(29)10-24/h8-9,15,17H,2-7,11-14,25H2,1H3,(H,26,30)
InChIKeyXRQKHOWOUSUKRX-UHFFFAOYSA-N
XLogP1.17
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide with MolForge

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Related Compounds

CID 59510467
CID 59510467
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
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-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
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-N-[[4-[(4-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
CID 6450587
4-amino-5-chloro-2-ethoxy-N-[[4-[[1-(imidazole-1-carbonyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]benzamide
CID 59510491
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-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide?
The IUPAC name of 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide (CID 141247863) is 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide.
What is the SMILES notation for 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide?
The canonical SMILES for 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide is COc1cc(N)c(Cl)cc1C(=O)NCC1CN(CC2CCN(CC(=O)C#N)CC2)CCO1.
What is the InChIKey of 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide?
The InChIKey is XRQKHOWOUSUKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-31-21-9-20(25)19(23)8-18(21)22(30)26-11-17-14-28(6-7-32-17)12-15-2-4-27(5-3-15)13-16(29)10-24/h8-9,15,17H,2-7,11-14,25H2,1H3,(H,26,30).
What are the key properties of 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide?
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide has a molecular weight of 463.97 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide is sourced from PubChem (CID 141247863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).