2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide

C22H36N4O3 — CID 89252290

IUPAC2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide
SMILES[H]/N=C/C(=O)C(CC(C)C)NC(=O)c1cc(N(C)CC)ccc1OCCCCCN
InChIInChI=1S/C22H36N4O3/c1-5-26(4)17-9-10-21(29-12-8-6-7-11-23)18(14-17)22(28)25-19(13-16(2)3)20(27)15-24/h9-10,14-16,19,24H,5-8,11-13,23H2,1-4H3,(H,25,28)/b24-15+
InChIKeyIQIODJJLWDKGEX-BUVRLJJBSA-N
MW404.56 g/mol
LogP3.01
Rot. Bonds14

About 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide

2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide (PubChem CID 89252290) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide.

Molecular Properties

Compound Name2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide
PubChem CID89252290
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide
SMILES[H]/N=C/C(=O)C(CC(C)C)NC(=O)c1cc(N(C)CC)ccc1OCCCCCN
InChIInChI=1S/C22H36N4O3/c1-5-26(4)17-9-10-21(29-12-8-6-7-11-23)18(14-17)22(28)25-19(13-16(2)3)20(27)15-24/h9-10,14-16,19,24H,5-8,11-13,23H2,1-4H3,(H,25,28)/b24-15+
InChIKeyIQIODJJLWDKGEX-BUVRLJJBSA-N
XLogP3.01
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide?
The IUPAC name of 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide (CID 89252290) is 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide.
What is the SMILES notation for 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide?
The canonical SMILES for 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide is [H]/N=C/C(=O)C(CC(C)C)NC(=O)c1cc(N(C)CC)ccc1OCCCCCN.
What is the InChIKey of 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide?
The InChIKey is IQIODJJLWDKGEX-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-26(4)17-9-10-21(29-12-8-6-7-11-23)18(14-17)22(28)25-19(13-16(2)3)20(27)15-24/h9-10,14-16,19,24H,5-8,11-13,23H2,1-4H3,(H,25,28)/b24-15+.
What are the key properties of 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide?
2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide has a molecular weight of 404.56 g/mol, XLogP of 3.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentoxy)-5-[ethyl(methyl)amino]-N-(1-imino-5-methyl-2-oxohexan-3-yl)benzamide is sourced from PubChem (CID 89252290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).