ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one

C34H67N7O2 — CID 164535699

IUPACethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one
SMILESCC.CC.CCC(=O)CCCCCCCn1cc(CC(C)C)nn1.CCCc1cn(CCCCNC(=O)CC(C)C)nn1
InChIInChI=1S/C16H29N3O.C14H26N4O.2C2H6/c1-4-16(20)10-8-6-5-7-9-11-19-13-15(17-18-19)12-14(2)3;1-4-7-13-11-18(17-16-13)9-6-5-8-15-14(19)10-12(2)3;2*1-2/h13-14H,4-12H2,1-3H3;11-12H,4-10H2,1-3H3,(H,15,19);2*1-2H3
InChIKeyNWMDLEZDWOCLMV-UHFFFAOYSA-N
MW605.96 g/mol
LogP8.02
Rot. Bonds20

About ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one

ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one (PubChem CID 164535699) has the molecular formula C34H67N7O2 and a molecular weight of 605.96 g/mol. Its IUPAC name is ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one.

Molecular Properties

Compound Nameethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one
PubChem CID164535699
Molecular FormulaC34H67N7O2
Molecular Weight605.96 g/mol
Exact Mass605.54
IUPAC Nameethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one
SMILESCC.CC.CCC(=O)CCCCCCCn1cc(CC(C)C)nn1.CCCc1cn(CCCCNC(=O)CC(C)C)nn1
InChIInChI=1S/C16H29N3O.C14H26N4O.2C2H6/c1-4-16(20)10-8-6-5-7-9-11-19-13-15(17-18-19)12-14(2)3;1-4-7-13-11-18(17-16-13)9-6-5-8-15-14(19)10-12(2)3;2*1-2/h13-14H,4-12H2,1-3H3;11-12H,4-10H2,1-3H3,(H,15,19);2*1-2H3
InChIKeyNWMDLEZDWOCLMV-UHFFFAOYSA-N
XLogP8.02
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080
butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide
CID 157140985
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one?
The IUPAC name of ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one (CID 164535699) is ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one.
What is the SMILES notation for ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one?
The canonical SMILES for ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one is CC.CC.CCC(=O)CCCCCCCn1cc(CC(C)C)nn1.CCCc1cn(CCCCNC(=O)CC(C)C)nn1.
What is the InChIKey of ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one?
The InChIKey is NWMDLEZDWOCLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.C14H26N4O.2C2H6/c1-4-16(20)10-8-6-5-7-9-11-19-13-15(17-18-19)12-14(2)3;1-4-7-13-11-18(17-16-13)9-6-5-8-15-14(19)10-12(2)3;2*1-2/h13-14H,4-12H2,1-3H3;11-12H,4-10H2,1-3H3,(H,15,19);2*1-2H3.
What are the key properties of ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one?
ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one has a molecular weight of 605.96 g/mol, XLogP of 8.02, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one is sourced from PubChem (CID 164535699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).