2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine

C25H33FN4O4 — CID 145071019

IUPAC2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
SMILESCNC.CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1cccc(C=O)c1F
InChIInChI=1S/C23H26FN3O4.C2H7N/c1-25-23(31)21(10-5-11-28)27(2)13-19-17(14-29)7-4-9-20(19)26-12-16-6-3-8-18(15-30)22(16)24;1-3-2/h3-4,6-9,11,14-15,21,26H,5,10,12-13H2,1-2H3,(H,25,31);3H,1-2H3
InChIKeyUPBHHSZMVXZKLR-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.42
Rot. Bonds12

About 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine

2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine (PubChem CID 145071019) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine.

Molecular Properties

Compound Name2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
PubChem CID145071019
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine
SMILESCNC.CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1cccc(C=O)c1F
InChIInChI=1S/C23H26FN3O4.C2H7N/c1-25-23(31)21(10-5-11-28)27(2)13-19-17(14-29)7-4-9-20(19)26-12-16-6-3-8-18(15-30)22(16)24;1-3-2/h3-4,6-9,11,14-15,21,26H,5,10,12-13H2,1-2H3,(H,25,31);3H,1-2H3
InChIKeyUPBHHSZMVXZKLR-UHFFFAOYSA-N
XLogP2.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
6-[2-[2-[6-(3,4-dihydro-2H-chromen-6-yloxy)hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]hexanamide
CID 170004383
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
2-[(2,6-dimethylphenyl)methyl-formylamino]-N-methyl-5-oxopentanamide;ethane
CID 153393704
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
4,5-difluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 169257425
7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
CID 167470955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine?
The IUPAC name of 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine (CID 145071019) is 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine.
What is the SMILES notation for 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine?
The canonical SMILES for 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine is CNC.CNC(=O)C(CCC=O)N(C)Cc1c(C=O)cccc1NCc1cccc(C=O)c1F.
What is the InChIKey of 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine?
The InChIKey is UPBHHSZMVXZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4.C2H7N/c1-25-23(31)21(10-5-11-28)27(2)13-19-17(14-29)7-4-9-20(19)26-12-16-6-3-8-18(15-30)22(16)24;1-3-2/h3-4,6-9,11,14-15,21,26H,5,10,12-13H2,1-2H3,(H,25,31);3H,1-2H3.
What are the key properties of 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine?
2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine has a molecular weight of 472.56 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluoro-3-formylphenyl)methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;N-methylmethanamine is sourced from PubChem (CID 145071019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).