N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide

C14H31N5O3 — CID 23126457

IUPACN-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide
SMILESCN(CC(O)CO)C(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C14H31N5O3/c1-18(10-13(21)12-20)14(22)11-19-8-6-16-4-2-15-3-5-17-7-9-19/h13,15-17,20-21H,2-12H2,1H3
InChIKeyGIZMRGVZCCWXCS-UHFFFAOYSA-N
MW317.43 g/mol
LogP-3.12
Rot. Bonds5

About N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide

N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide (PubChem CID 23126457) has the molecular formula C14H31N5O3 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide
PubChem CID23126457
Molecular FormulaC14H31N5O3
Molecular Weight317.43 g/mol
Exact Mass317.24
IUPAC NameN-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide
SMILESCN(CC(O)CO)C(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C14H31N5O3/c1-18(10-13(21)12-20)14(22)11-19-8-6-16-4-2-15-3-5-17-7-9-19/h13,15-17,20-21H,2-12H2,1H3
InChIKeyGIZMRGVZCCWXCS-UHFFFAOYSA-N
XLogP-3.12
TPSA100.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-3.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide (CID 23126457) is N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide is CN(CC(O)CO)C(=O)CN1CCNCCNCCNCC1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide?
The InChIKey is GIZMRGVZCCWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O3/c1-18(10-13(21)12-20)14(22)11-19-8-6-16-4-2-15-3-5-17-7-9-19/h13,15-17,20-21H,2-12H2,1H3.
What are the key properties of N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide?
N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide has a molecular weight of 317.43 g/mol, XLogP of -3.12, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-methyl-2-(1,4,7,10-tetrazacyclododec-1-yl)acetamide is sourced from PubChem (CID 23126457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).