N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide

C21H32N2O4 — CID 58223912

IUPACN,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide
SMILESCC(C)CC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-17(2)15-19(24)11-8-13-27-14-12-22(3)20(25)16-21(26)23(4)18-9-6-5-7-10-18/h5-7,9-10,17H,8,11-16H2,1-4H3
InChIKeyJGKNXBMQELPETF-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds12

About N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide

N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide (PubChem CID 58223912) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide.

Molecular Properties

Compound NameN,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide
PubChem CID58223912
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide
SMILESCC(C)CC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-17(2)15-19(24)11-8-13-27-14-12-22(3)20(25)16-21(26)23(4)18-9-6-5-7-10-18/h5-7,9-10,17H,8,11-16H2,1-4H3
InChIKeyJGKNXBMQELPETF-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide?
The IUPAC name of N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide (CID 58223912) is N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide.
What is the SMILES notation for N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide?
The canonical SMILES for N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide is CC(C)CC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccccc1.
What is the InChIKey of N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide?
The InChIKey is JGKNXBMQELPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-17(2)15-19(24)11-8-13-27-14-12-22(3)20(25)16-21(26)23(4)18-9-6-5-7-10-18/h5-7,9-10,17H,8,11-16H2,1-4H3.
What are the key properties of N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide?
N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide has a molecular weight of 376.50 g/mol, XLogP of 2.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide is sourced from PubChem (CID 58223912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).