ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal

C21H43N5O4 — CID 171554594

IUPACethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal
SMILESCC.CCC=O.CNCCOCCOCCNC(=O)c1cn(CCCC(C)C)nn1
InChIInChI=1S/C16H31N5O3.C3H6O.C2H6/c1-14(2)5-4-8-21-13-15(19-20-21)16(22)18-7-10-24-12-11-23-9-6-17-3;1-2-3-4;1-2/h13-14,17H,4-12H2,1-3H3,(H,18,22);3H,2H2,1H3;1-2H3
InChIKeyKZCXYNHYWCZDAY-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.32
Rot. Bonds15

About ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal

ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal (PubChem CID 171554594) has the molecular formula C21H43N5O4 and a molecular weight of 429.61 g/mol. Its IUPAC name is ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal.

Molecular Properties

Compound Nameethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal
PubChem CID171554594
Molecular FormulaC21H43N5O4
Molecular Weight429.61 g/mol
Exact Mass429.33
IUPAC Nameethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal
SMILESCC.CCC=O.CNCCOCCOCCNC(=O)c1cn(CCCC(C)C)nn1
InChIInChI=1S/C16H31N5O3.C3H6O.C2H6/c1-14(2)5-4-8-21-13-15(19-20-21)16(22)18-7-10-24-12-11-23-9-6-17-3;1-2-3-4;1-2/h13-14,17H,4-12H2,1-3H3,(H,18,22);3H,2H2,1H3;1-2H3
InChIKeyKZCXYNHYWCZDAY-UHFFFAOYSA-N
XLogP2.32
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
CID 163269188
N-(3-hydroxy-4-methylpentyl)-1-(3-methylbutyl)triazole-4-carboxamide
CID 111460513
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
1-(3-methylbutyl)-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 119391025
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
CID 138737710
(1-butyltriazol-4-yl)methyl 5-[2-(2-methoxyethoxy)ethylamino]-4-methyl-5-oxopentanoate
CID 162217817

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal?
The IUPAC name of ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal (CID 171554594) is ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal.
What is the SMILES notation for ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal?
The canonical SMILES for ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal is CC.CCC=O.CNCCOCCOCCNC(=O)c1cn(CCCC(C)C)nn1.
What is the InChIKey of ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal?
The InChIKey is KZCXYNHYWCZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3.C3H6O.C2H6/c1-14(2)5-4-8-21-13-15(19-20-21)16(22)18-7-10-24-12-11-23-9-6-17-3;1-2-3-4;1-2/h13-14,17H,4-12H2,1-3H3,(H,18,22);3H,2H2,1H3;1-2H3.
What are the key properties of ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal?
ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal has a molecular weight of 429.61 g/mol, XLogP of 2.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal is sourced from PubChem (CID 171554594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).