N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide

C22H43N3O2 — CID 10596032

IUPACN-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide
SMILESCC(=O)NCCCN(CCCN1CCCCCCCCCCCC1)C(C)=O
InChIInChI=1S/C22H43N3O2/c1-21(26)23-15-13-19-25(22(2)27)20-14-18-24-16-11-9-7-5-3-4-6-8-10-12-17-24/h3-20H2,1-2H3,(H,23,26)
InChIKeyCUBIQGMHXCCJTC-UHFFFAOYSA-N
MW381.61 g/mol
LogP3.97
Rot. Bonds8

About N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide

N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide (PubChem CID 10596032) has the molecular formula C22H43N3O2 and a molecular weight of 381.61 g/mol. Its IUPAC name is N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide
PubChem CID10596032
Molecular FormulaC22H43N3O2
Molecular Weight381.61 g/mol
Exact Mass381.34
IUPAC NameN-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide
SMILESCC(=O)NCCCN(CCCN1CCCCCCCCCCCC1)C(C)=O
InChIInChI=1S/C22H43N3O2/c1-21(26)23-15-13-19-25(22(2)27)20-14-18-24-16-11-9-7-5-3-4-6-8-10-12-17-24/h3-20H2,1-2H3,(H,23,26)
InChIKeyCUBIQGMHXCCJTC-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide (CID 10596032) is N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide is CC(=O)NCCCN(CCCN1CCCCCCCCCCCC1)C(C)=O.
What is the InChIKey of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide?
The InChIKey is CUBIQGMHXCCJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2/c1-21(26)23-15-13-19-25(22(2)27)20-14-18-24-16-11-9-7-5-3-4-6-8-10-12-17-24/h3-20H2,1-2H3,(H,23,26).
What are the key properties of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide?
N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide has a molecular weight of 381.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide is sourced from PubChem (CID 10596032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).