1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea

C14H30N6O2 — CID 44613717

IUPAC1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea
SMILESCCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H30N6O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22)
InChIKeyHQFZEKWDLGMWMG-UHFFFAOYSA-N
MW314.43 g/mol
LogP-1.70
Rot. Bonds3

About 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea

1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea (PubChem CID 44613717) has the molecular formula C14H30N6O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea
PubChem CID44613717
Molecular FormulaC14H30N6O2
Molecular Weight314.43 g/mol
Exact Mass314.24
IUPAC Name1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea
SMILESCCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H30N6O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22)
InChIKeyHQFZEKWDLGMWMG-UHFFFAOYSA-N
XLogP-1.70
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea?
The IUPAC name of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea (CID 44613717) is 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea is CCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1.
What is the InChIKey of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea?
The InChIKey is HQFZEKWDLGMWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea?
1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea has a molecular weight of 314.43 g/mol, XLogP of -1.70, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea is sourced from PubChem (CID 44613717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).