2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one

C14H28N4O4 — CID 3110896

IUPAC2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCN(C(=O)C(C)N)CCOCC1
InChIInChI=1S/C14H28N4O4/c1-11(15)13(19)17-3-7-21-9-5-18(14(20)12(2)16)6-10-22-8-4-17/h11-12H,3-10,15-16H2,1-2H3
InChIKeyGHWCJUUQVLXDCS-UHFFFAOYSA-N
MW316.40 g/mol
LogP-1.62
Rot. Bonds2

About 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one

2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one (PubChem CID 3110896) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one
PubChem CID3110896
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCN(C(=O)C(C)N)CCOCC1
InChIInChI=1S/C14H28N4O4/c1-11(15)13(19)17-3-7-21-9-5-18(14(20)12(2)16)6-10-22-8-4-17/h11-12H,3-10,15-16H2,1-2H3
InChIKeyGHWCJUUQVLXDCS-UHFFFAOYSA-N
XLogP-1.62
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one?
The IUPAC name of 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one (CID 3110896) is 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one is CC(N)C(=O)N1CCOCCN(C(=O)C(C)N)CCOCC1.
What is the InChIKey of 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one?
The InChIKey is GHWCJUUQVLXDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-11(15)13(19)17-3-7-21-9-5-18(14(20)12(2)16)6-10-22-8-4-17/h11-12H,3-10,15-16H2,1-2H3.
What are the key properties of 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one?
2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one has a molecular weight of 316.40 g/mol, XLogP of -1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[10-(2-aminopropanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]propan-1-one is sourced from PubChem (CID 3110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).