ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide

C15H33N7O — CID 176576322

IUPACethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide
SMILESCC.CNCCNC(=O)CNCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C13H27N7O.C2H6/c1-11(2)17-8-12-10-20(19-18-12)7-6-15-9-13(21)16-5-4-14-3;1-2/h10-11,14-15,17H,4-9H2,1-3H3,(H,16,21);1-2H3
InChIKeyKZJOHFGVLFDRHP-UHFFFAOYSA-N
MW327.48 g/mol
LogP-0.27
Rot. Bonds11

About ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide

ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide (PubChem CID 176576322) has the molecular formula C15H33N7O and a molecular weight of 327.48 g/mol. Its IUPAC name is ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide.

Molecular Properties

Compound Nameethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide
PubChem CID176576322
Molecular FormulaC15H33N7O
Molecular Weight327.48 g/mol
Exact Mass327.27
IUPAC Nameethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide
SMILESCC.CNCCNC(=O)CNCCn1cc(CNC(C)C)nn1
InChIInChI=1S/C13H27N7O.C2H6/c1-11(2)17-8-12-10-20(19-18-12)7-6-15-9-13(21)16-5-4-14-3;1-2/h10-11,14-15,17H,4-9H2,1-3H3,(H,16,21);1-2H3
InChIKeyKZJOHFGVLFDRHP-UHFFFAOYSA-N
XLogP-0.27
TPSA95.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66193581
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-N-propylacetamide
CID 66269035
2-[4-(methylaminomethyl)triazol-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 66214238
N'-acetyl-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetohydrazide
CID 66194155
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 66270629
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
N-(1-methoxypropan-2-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194550
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide?
The IUPAC name of ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide (CID 176576322) is ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide.
What is the SMILES notation for ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide?
The canonical SMILES for ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide is CC.CNCCNC(=O)CNCCn1cc(CNC(C)C)nn1.
What is the InChIKey of ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide?
The InChIKey is KZJOHFGVLFDRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N7O.C2H6/c1-11(2)17-8-12-10-20(19-18-12)7-6-15-9-13(21)16-5-4-14-3;1-2/h10-11,14-15,17H,4-9H2,1-3H3,(H,16,21);1-2H3.
What are the key properties of ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide?
ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide has a molecular weight of 327.48 g/mol, XLogP of -0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide is sourced from PubChem (CID 176576322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).