4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide

C21H23ClN4O3 — CID 3087006

IUPAC4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2C#N)CCO1
InChIInChI=1S/C21H23ClN4O3/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-5-3-2-4-14(15)10-23/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27)
InChIKeyABBISOSIZGELED-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.43
Rot. Bonds6

About 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide (PubChem CID 3087006) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
PubChem CID3087006
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2C#N)CCO1
InChIInChI=1S/C21H23ClN4O3/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-5-3-2-4-14(15)10-23/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27)
InChIKeyABBISOSIZGELED-UHFFFAOYSA-N
XLogP2.43
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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-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
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-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
4-amino-5-chloro-N-[[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 14877428
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-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide (CID 3087006) is 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2C#N)CCO1.
What is the InChIKey of 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The InChIKey is ABBISOSIZGELED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(6-7-29-16)12-15-5-3-2-4-14(15)10-23/h2-5,8-9,16H,6-7,11-13,24H2,1H3,(H,25,27).
What are the key properties of 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide has a molecular weight of 414.89 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 3087006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).