N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide

C16H21Cl2N3O5 — CID 156838791

IUPACN-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide
SMILESCOC(C(=O)NCCCC(=O)N(C)OC)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O5/c1-21(26-3)13(22)5-4-6-19-15(23)14(25-2)16(24)20-12-8-10(17)7-11(18)9-12/h7-9,14H,4-6H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyXTBKVAFWQSZBMQ-UHFFFAOYSA-N
MW406.27 g/mol
LogP1.86
Rot. Bonds9

About N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide

N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide (PubChem CID 156838791) has the molecular formula C16H21Cl2N3O5 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide
PubChem CID156838791
Molecular FormulaC16H21Cl2N3O5
Molecular Weight406.27 g/mol
Exact Mass405.09
IUPAC NameN-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide
SMILESCOC(C(=O)NCCCC(=O)N(C)OC)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O5/c1-21(26-3)13(22)5-4-6-19-15(23)14(25-2)16(24)20-12-8-10(17)7-11(18)9-12/h7-9,14H,4-6H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyXTBKVAFWQSZBMQ-UHFFFAOYSA-N
XLogP1.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide (CID 156838791) is N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide is COC(C(=O)NCCCC(=O)N(C)OC)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide?
The InChIKey is XTBKVAFWQSZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O5/c1-21(26-3)13(22)5-4-6-19-15(23)14(25-2)16(24)20-12-8-10(17)7-11(18)9-12/h7-9,14H,4-6H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide?
N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide has a molecular weight of 406.27 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-methoxy-N'-[4-[methoxy(methyl)amino]-4-oxobutyl]propanediamide is sourced from PubChem (CID 156838791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).