N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide

C27H33ClN4O6 — CID 126168992

IUPACN-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C27H33ClN4O6/c1-3-37-24-16-20(10-11-23(24)38-18-27(35)32-12-14-36-15-13-32)17-29-31-26(34)9-5-8-25(33)30-22-7-4-6-21(28)19(22)2/h4,6-7,10-11,16-17H,3,5,8-9,12-15,18H2,1-2H3,(H,30,33)(H,31,34)/b29-17-
InChIKeyHDZUCCNGGWMWFE-RHANQZHGSA-N
MW545.04 g/mol
LogP3.54
Rot. Bonds12

About N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide (PubChem CID 126168992) has the molecular formula C27H33ClN4O6 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
PubChem CID126168992
Molecular FormulaC27H33ClN4O6
Molecular Weight545.04 g/mol
Exact Mass544.21
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
SMILESCCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C27H33ClN4O6/c1-3-37-24-16-20(10-11-23(24)38-18-27(35)32-12-14-36-15-13-32)17-29-31-26(34)9-5-8-25(33)30-22-7-4-6-21(28)19(22)2/h4,6-7,10-11,16-17H,3,5,8-9,12-15,18H2,1-2H3,(H,30,33)(H,31,34)/b29-17-
InChIKeyHDZUCCNGGWMWFE-RHANQZHGSA-N
XLogP3.54
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.54
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

N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
CID 126158323
N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126160632
1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6217554
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172399
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
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
2-(4-chlorophenoxy)-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 51641793
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide (CID 126168992) is N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide is CCOc1cc(/C=N\NC(=O)CCCC(=O)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide?
The InChIKey is HDZUCCNGGWMWFE-RHANQZHGSA-N. The full InChI is InChI=1S/C27H33ClN4O6/c1-3-37-24-16-20(10-11-23(24)38-18-27(35)32-12-14-36-15-13-32)17-29-31-26(34)9-5-8-25(33)30-22-7-4-6-21(28)19(22)2/h4,6-7,10-11,16-17H,3,5,8-9,12-15,18H2,1-2H3,(H,30,33)(H,31,34)/b29-17-.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide?
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide has a molecular weight of 545.04 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide is sourced from PubChem (CID 126168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).