1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone

C16H28N4O2 — CID 126959407

IUPAC1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone
SMILESCC(=O)C1CNCC/N=C(\C)C(C(C)=O)CNCC/N=C/1C
InChIInChI=1S/C16H28N4O2/c1-11-15(13(3)21)9-17-6-8-20-12(2)16(14(4)22)10-18-5-7-19-11/h15-18H,5-10H2,1-4H3/b19-11+,20-12+
InChIKeyYQNBSUYDXGRXPA-AYKLPDECSA-N
MW308.43 g/mol
LogP0.51
Rot. Bonds2

About 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone

1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone (PubChem CID 126959407) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone.

Molecular Properties

Compound Name1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone
PubChem CID126959407
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone
SMILESCC(=O)C1CNCC/N=C(\C)C(C(C)=O)CNCC/N=C/1C
InChIInChI=1S/C16H28N4O2/c1-11-15(13(3)21)9-17-6-8-20-12(2)16(14(4)22)10-18-5-7-19-11/h15-18H,5-10H2,1-4H3/b19-11+,20-12+
InChIKeyYQNBSUYDXGRXPA-AYKLPDECSA-N
XLogP0.51
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)ethylamino]pentan-2-one
CID 123987908
Ethane;4-imino-3-(methylaminomethyl)pentan-2-one
CID 144344587
N'-(2-aminoethyl)ethane-1,2-diamine;4-methylpentan-2-one;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
CID 159469073

Frequently Asked Questions

What is the IUPAC name of 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone?
The IUPAC name of 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone (CID 126959407) is 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone.
What is the SMILES notation for 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone?
The canonical SMILES for 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone is CC(=O)C1CNCC/N=C(\C)C(C(C)=O)CNCC/N=C/1C.
What is the InChIKey of 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone?
The InChIKey is YQNBSUYDXGRXPA-AYKLPDECSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11-15(13(3)21)9-17-6-8-20-12(2)16(14(4)22)10-18-5-7-19-11/h15-18H,5-10H2,1-4H3/b19-11+,20-12+.
What are the key properties of 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone?
1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone has a molecular weight of 308.43 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone is sourced from PubChem (CID 126959407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).