2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide

C15H28N4O3 — CID 51261097

IUPAC2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H28N4O3/c1-12(2)15(3,11-16)18-14(21)10-19(4)9-13(20)17-7-6-8-22-5/h12H,6-10H2,1-5H3,(H,17,20)(H,18,21)
InChIKeyHRZQQJPMRBHBIW-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.13
Rot. Bonds10

About 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide

2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide (PubChem CID 51261097) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
PubChem CID51261097
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H28N4O3/c1-12(2)15(3,11-16)18-14(21)10-19(4)9-13(20)17-7-6-8-22-5/h12H,6-10H2,1-5H3,(H,17,20)(H,18,21)
InChIKeyHRZQQJPMRBHBIW-UHFFFAOYSA-N
XLogP0.13
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 51099951
CID 51099951
CID 8160353
CID 8160353
CID 8160354
CID 8160354
CID 8160356
CID 8160356
CID 8160357
CID 8160357
CID 8160365
CID 8160365
CID 8160367
CID 8160367
CID 8160372
CID 8160372
CID 8160375
CID 8160375
CID 8160457
CID 8160457
CID 8160458
CID 8160458
CID 8160460
CID 8160460

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide (CID 51261097) is 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
The InChIKey is HRZQQJPMRBHBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-12(2)15(3,11-16)18-14(21)10-19(4)9-13(20)17-7-6-8-22-5/h12H,6-10H2,1-5H3,(H,17,20)(H,18,21).
What are the key properties of 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide?
2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide has a molecular weight of 312.41 g/mol, XLogP of 0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 51261097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).