N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide

C13H29N5O — CID 10635856

IUPACN-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide
SMILESCCCCNC(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H29N5O/c1-2-3-4-17-13(19)18-11-9-15-7-5-14-6-8-16-10-12-18/h14-16H,2-12H2,1H3,(H,17,19)
InChIKeyUPSFMFTVGIZJOS-UHFFFAOYSA-N
MW271.41 g/mol
LogP-0.42
Rot. Bonds3

About N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide

N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide (PubChem CID 10635856) has the molecular formula C13H29N5O and a molecular weight of 271.41 g/mol. Its IUPAC name is N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide
PubChem CID10635856
Molecular FormulaC13H29N5O
Molecular Weight271.41 g/mol
Exact Mass271.24
IUPAC NameN-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide
SMILESCCCCNC(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H29N5O/c1-2-3-4-17-13(19)18-11-9-15-7-5-14-6-8-16-10-12-18/h14-16H,2-12H2,1H3,(H,17,19)
InChIKeyUPSFMFTVGIZJOS-UHFFFAOYSA-N
XLogP-0.42
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The IUPAC name of N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide (CID 10635856) is N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide.
What is the SMILES notation for N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The canonical SMILES for N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide is CCCCNC(=O)N1CCNCCNCCNCC1.
What is the InChIKey of N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The InChIKey is UPSFMFTVGIZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O/c1-2-3-4-17-13(19)18-11-9-15-7-5-14-6-8-16-10-12-18/h14-16H,2-12H2,1H3,(H,17,19).
What are the key properties of N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide?
N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide has a molecular weight of 271.41 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,4,7,10-tetrazacyclododecane-1-carboxamide is sourced from PubChem (CID 10635856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).