N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide

C35H43ClF3N5O5 — CID 66638639

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOCCOC)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C35H43ClF3N5O5/c1-5-44(6-2)15-14-43(3)24-26-8-7-9-27(20-26)33(45)41-32-13-11-28(49-19-18-48-17-16-47-4)22-29(32)34(46)42-40-23-25-10-12-31(36)30(21-25)35(37,38)39/h7-13,20-23H,5-6,14-19,24H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyJDZAUQGELMVGFQ-UHFFFAOYSA-N
MW706.21 g/mol
LogP6.19
Rot. Bonds19

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide (PubChem CID 66638639) has the molecular formula C35H43ClF3N5O5 and a molecular weight of 706.21 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
PubChem CID66638639
Molecular FormulaC35H43ClF3N5O5
Molecular Weight706.21 g/mol
Exact Mass705.29
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOCCOC)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C35H43ClF3N5O5/c1-5-44(6-2)15-14-43(3)24-26-8-7-9-27(20-26)33(45)41-32-13-11-28(49-19-18-48-17-16-47-4)22-29(32)34(46)42-40-23-25-10-12-31(36)30(21-25)35(37,38)39/h7-13,20-23H,5-6,14-19,24H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyJDZAUQGELMVGFQ-UHFFFAOYSA-N
XLogP6.19
TPSA104.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.21
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
CID 66640502
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
CID 23107622
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid
CID 23107861
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
CID 66639019
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl]amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 71726501
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
CID 66638503

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide (CID 66638639) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOCCOC)cc2C(=O)NN=Cc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide?
The InChIKey is JDZAUQGELMVGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClF3N5O5/c1-5-44(6-2)15-14-43(3)24-26-8-7-9-27(20-26)33(45)41-32-13-11-28(49-19-18-48-17-16-47-4)22-29(32)34(46)42-40-23-25-10-12-31(36)30(21-25)35(37,38)39/h7-13,20-23H,5-6,14-19,24H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide has a molecular weight of 706.21 g/mol, XLogP of 6.19, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide is sourced from PubChem (CID 66638639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).