2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane

C37H52N6O2 — CID 172988285

IUPAC2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
SMILESC.CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(C)c(C)c2)c1
InChIInChI=1S/C36H48N6O2.CH4/c1-6-41(7-2)21-20-40(5)26-30-12-11-13-31(23-30)35(43)38-34-17-16-32(42-18-9-8-10-19-42)24-33(34)36(44)39-37-25-29-15-14-27(3)28(4)22-29;/h11-17,22-25H,6-10,18-21,26H2,1-5H3,(H,38,43)(H,39,44);1H4/b37-25+;
InChIKeyOZNUOBRZCUSZMS-XFQLUCEVSA-N
MW612.86 g/mol
LogP6.72
Rot. Bonds13

About 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane (PubChem CID 172988285) has the molecular formula C37H52N6O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane.

Molecular Properties

Compound Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
PubChem CID172988285
Molecular FormulaC37H52N6O2
Molecular Weight612.86 g/mol
Exact Mass612.42
IUPAC Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
SMILESC.CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(C)c(C)c2)c1
InChIInChI=1S/C36H48N6O2.CH4/c1-6-41(7-2)21-20-40(5)26-30-12-11-13-31(23-30)35(43)38-34-17-16-32(42-18-9-8-10-19-42)24-33(34)36(44)39-37-25-29-15-14-27(3)28(4)22-29;/h11-17,22-25H,6-10,18-21,26H2,1-5H3,(H,38,43)(H,39,44);1H4/b37-25+;
InChIKeyOZNUOBRZCUSZMS-XFQLUCEVSA-N
XLogP6.72
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 23107903
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
CID 23108086
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638833
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
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
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
CID 66639019
N-[(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 66639324
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
CID 23107622

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane?
The IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane (CID 172988285) is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane.
What is the SMILES notation for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane?
The canonical SMILES for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane is C.CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(C)c(C)c2)c1.
What is the InChIKey of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane?
The InChIKey is OZNUOBRZCUSZMS-XFQLUCEVSA-N. The full InChI is InChI=1S/C36H48N6O2.CH4/c1-6-41(7-2)21-20-40(5)26-30-12-11-13-31(23-30)35(43)38-34-17-16-32(42-18-9-8-10-19-42)24-33(34)36(44)39-37-25-29-15-14-27(3)28(4)22-29;/h11-17,22-25H,6-10,18-21,26H2,1-5H3,(H,38,43)(H,39,44);1H4/b37-25+;.
What are the key properties of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane?
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane has a molecular weight of 612.86 g/mol, XLogP of 6.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane is sourced from PubChem (CID 172988285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).