2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide

C37H51N5O6 — CID 66639019

IUPAC2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCCN(CC)CC(O)COc1ccc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)NN=Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C37H51N5O6/c1-7-41(8-2)23-32(45)24-48-33-14-15-35(34(18-33)37(47)40-38-19-29-13-12-25(3)26(4)16-29)39-36(46)31-11-9-10-30(17-31)22-42(20-27(5)43)21-28(6)44/h9-19,27-28,32,43-45H,7-8,20-24H2,1-6H3,(H,39,46)(H,40,47)
InChIKeyUGUCBIMMKJSIKZ-UHFFFAOYSA-N
MW661.84 g/mol
LogP3.96
Rot. Bonds18

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide (PubChem CID 66639019) has the molecular formula C37H51N5O6 and a molecular weight of 661.84 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
PubChem CID66639019
Molecular FormulaC37H51N5O6
Molecular Weight661.84 g/mol
Exact Mass661.38
IUPAC Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCCN(CC)CC(O)COc1ccc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)NN=Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C37H51N5O6/c1-7-41(8-2)23-32(45)24-48-33-14-15-35(34(18-33)37(47)40-38-19-29-13-12-25(3)26(4)16-29)39-36(46)31-11-9-10-30(17-31)22-42(20-27(5)43)21-28(6)44/h9-19,27-28,32,43-45H,7-8,20-24H2,1-6H3,(H,39,46)(H,40,47)
InChIKeyUGUCBIMMKJSIKZ-UHFFFAOYSA-N
XLogP3.96
TPSA146.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.84
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-hydroxy-3-piperidin-1-ylpropoxy)benzamide
CID 23107753
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638875
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 23107903
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
CID 66638503
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638947
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
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-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
CID 66638679

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide (CID 66639019) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide is CCN(CC)CC(O)COc1ccc(NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)c(C(=O)NN=Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide?
The InChIKey is UGUCBIMMKJSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O6/c1-7-41(8-2)23-32(45)24-48-33-14-15-35(34(18-33)37(47)40-38-19-29-13-12-25(3)26(4)16-29)39-36(46)31-11-9-10-30(17-31)22-42(20-27(5)43)21-28(6)44/h9-19,27-28,32,43-45H,7-8,20-24H2,1-6H3,(H,39,46)(H,40,47).
What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide?
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide has a molecular weight of 661.84 g/mol, XLogP of 3.96, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66639019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).