2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C26H31ClN4O6 — CID 3916149

IUPAC2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H31ClN4O6/c1-17(2)23(29-25(33)19-8-4-5-9-20(19)27)26(34)30-28-15-18-7-6-10-21(35-3)24(18)37-16-22(32)31-11-13-36-14-12-31/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyRKZJDKQQIWZCLJ-UHFFFAOYSA-N
MW531.01 g/mol
LogP2.49
Rot. Bonds10

About 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3916149) has the molecular formula C26H31ClN4O6 and a molecular weight of 531.01 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3916149
Molecular FormulaC26H31ClN4O6
Molecular Weight531.01 g/mol
Exact Mass530.19
IUPAC Name2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H31ClN4O6/c1-17(2)23(29-25(33)19-8-4-5-9-20(19)27)26(34)30-28-15-18-7-6-10-21(35-3)24(18)37-16-22(32)31-11-13-36-14-12-31/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyRKZJDKQQIWZCLJ-UHFFFAOYSA-N
XLogP2.49
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 5018350
2-chloro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3411659
2-chloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6044661
3,4-dichloro-N-[1-[(2Z)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6037597
N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4637319
3-methoxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126023239
N-[1-[2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3874102
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3977241
2-chloro-N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55343742
2-chloro-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 6870033
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4260654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3916149) is 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RKZJDKQQIWZCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O6/c1-17(2)23(29-25(33)19-8-4-5-9-20(19)27)26(34)30-28-15-18-7-6-10-21(35-3)24(18)37-16-22(32)31-11-13-36-14-12-31/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 531.01 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-[[3-methoxy-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).