N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide

C17H29N5O3 — CID 176953322

IUPACN-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)NCc1cn(CCC(=O)NCC(C)CC)nn1
InChIInChI=1S/C17H29N5O3/c1-4-13(3)10-18-17(25)8-9-22-12-14(20-21-22)11-19-16(24)7-6-15(23)5-2/h12-13H,4-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyJDJSPGHGULRMFI-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.21
Rot. Bonds12

About N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide

N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide (PubChem CID 176953322) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide.

Molecular Properties

Compound NameN-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
PubChem CID176953322
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC NameN-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)NCc1cn(CCC(=O)NCC(C)CC)nn1
InChIInChI=1S/C17H29N5O3/c1-4-13(3)10-18-17(25)8-9-22-12-14(20-21-22)11-19-16(24)7-6-15(23)5-2/h12-13H,4-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyJDJSPGHGULRMFI-UHFFFAOYSA-N
XLogP1.21
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
CID 167448139
N-ethyl-3-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62399822
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
2-amino-N-[[1-[2-oxo-2-(pentan-3-ylamino)ethyl]triazol-4-yl]methyl]acetamide
CID 114778830
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
3-[4-(1-aminoethyl)triazol-1-yl]-N-ethylpropanamide
CID 114419407
ethane;N-(2-methylbutyl)propanamide
CID 177054062
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
4,4-dimethyl-N-[[1-(5-oxopentyl)triazol-4-yl]methyl]pentanamide
CID 155323027
ethane;3-[4-[(3-ethyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]-N-(2-methylpropyl)propanamide;molecular hydrogen
CID 178007880
N-[(1-ethyltriazol-4-yl)methyl]-3-[formyl(methyl)amino]butanamide
CID 88857423

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide?
The IUPAC name of N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide (CID 176953322) is N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide.
What is the SMILES notation for N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide?
The canonical SMILES for N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide is CCC(=O)CCC(=O)NCc1cn(CCC(=O)NCC(C)CC)nn1.
What is the InChIKey of N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide?
The InChIKey is JDJSPGHGULRMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-4-13(3)10-18-17(25)8-9-22-12-14(20-21-22)11-19-16(24)7-6-15(23)5-2/h12-13H,4-11H2,1-3H3,(H,18,25)(H,19,24).
What are the key properties of N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide?
N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide has a molecular weight of 351.45 g/mol, XLogP of 1.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide is sourced from PubChem (CID 176953322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).