2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide

C35H46FN5O6 — CID 23107622

IUPAC2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2cc(OCCOC)c(OCCOC)cc2C(=O)N/N=C/c2cccc(F)c2)c1
InChIInChI=1S/C35H46FN5O6/c1-6-41(7-2)15-14-40(3)25-27-11-8-12-28(20-27)34(42)38-31-23-33(47-19-17-45-5)32(46-18-16-44-4)22-30(31)35(43)39-37-24-26-10-9-13-29(36)21-26/h8-13,20-24H,6-7,14-19,25H2,1-5H3,(H,38,42)(H,39,43)/b37-24+
InChIKeyRMJZIKONQAPBLV-HWLOXFRGSA-N
MW651.78 g/mol
LogP4.67
Rot. Bonds20

About 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide (PubChem CID 23107622) has the molecular formula C35H46FN5O6 and a molecular weight of 651.78 g/mol. Its IUPAC name is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
PubChem CID23107622
Molecular FormulaC35H46FN5O6
Molecular Weight651.78 g/mol
Exact Mass651.34
IUPAC Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2cc(OCCOC)c(OCCOC)cc2C(=O)N/N=C/c2cccc(F)c2)c1
InChIInChI=1S/C35H46FN5O6/c1-6-41(7-2)15-14-40(3)25-27-11-8-12-28(20-27)34(42)38-31-23-33(47-19-17-45-5)32(46-18-16-44-4)22-30(31)35(43)39-37-24-26-10-9-13-29(36)21-26/h8-13,20-24H,6-7,14-19,25H2,1-5H3,(H,38,42)(H,39,43)/b37-24+
InChIKeyRMJZIKONQAPBLV-HWLOXFRGSA-N
XLogP4.67
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.78
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
2-[[3-(2,3-dihydroxypropylsulfanylmethyl)benzoyl]amino]-N-[(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
CID 66639000
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 66638639
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
3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide
CID 23107670
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-methoxyethoxy)benzoic acid
CID 23107861
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide
CID 88588721
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
CID 66640502

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide (CID 23107622) is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide.
What is the SMILES notation for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The canonical SMILES for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2cc(OCCOC)c(OCCOC)cc2C(=O)N/N=C/c2cccc(F)c2)c1.
What is the InChIKey of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
The InChIKey is RMJZIKONQAPBLV-HWLOXFRGSA-N. The full InChI is InChI=1S/C35H46FN5O6/c1-6-41(7-2)15-14-40(3)25-27-11-8-12-28(20-27)34(42)38-31-23-33(47-19-17-45-5)32(46-18-16-44-4)22-30(31)35(43)39-37-24-26-10-9-13-29(36)21-26/h8-13,20-24H,6-7,14-19,25H2,1-5H3,(H,38,42)(H,39,43)/b37-24+.
What are the key properties of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide?
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide has a molecular weight of 651.78 g/mol, XLogP of 4.67, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide is sourced from PubChem (CID 23107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).