2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine

C18H28N4O4 — CID 163266221

IUPAC2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine
SMILESCN(C(=O)c1c(C=O)cccc1NCCN)C(C=O)CCC=O.CNC
InChIInChI=1S/C16H21N3O4.C2H7N/c1-19(13(11-22)5-3-9-20)16(23)15-12(10-21)4-2-6-14(15)18-8-7-17;1-3-2/h2,4,6,9-11,13,18H,3,5,7-8,17H2,1H3;3H,1-2H3
InChIKeyDZMOBWLGFCSYCT-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.32
Rot. Bonds10

About 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine

2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine (PubChem CID 163266221) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine.

Molecular Properties

Compound Name2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine
PubChem CID163266221
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine
SMILESCN(C(=O)c1c(C=O)cccc1NCCN)C(C=O)CCC=O.CNC
InChIInChI=1S/C16H21N3O4.C2H7N/c1-19(13(11-22)5-3-9-20)16(23)15-12(10-21)4-2-6-14(15)18-8-7-17;1-3-2/h2,4,6,9-11,13,18H,3,5,7-8,17H2,1H3;3H,1-2H3
InChIKeyDZMOBWLGFCSYCT-UHFFFAOYSA-N
XLogP0.32
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine?
The IUPAC name of 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine (CID 163266221) is 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine.
What is the SMILES notation for 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine?
The canonical SMILES for 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine is CN(C(=O)c1c(C=O)cccc1NCCN)C(C=O)CCC=O.CNC.
What is the InChIKey of 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine?
The InChIKey is DZMOBWLGFCSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.C2H7N/c1-19(13(11-22)5-3-9-20)16(23)15-12(10-21)4-2-6-14(15)18-8-7-17;1-3-2/h2,4,6,9-11,13,18H,3,5,7-8,17H2,1H3;3H,1-2H3.
What are the key properties of 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine?
2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine has a molecular weight of 364.45 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methylbenzamide;N-methylmethanamine is sourced from PubChem (CID 163266221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).