N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol

C22H42N4O4 — CID 167448139

IUPACN-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
SMILESCC(C)CO.CCC(=O)CCC(=O)NCc1cn(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C18H32N4O3.C4H10O/c1-6-16(23)7-8-17(24)19-11-15-12-22(21-20-15)13-18(4,5)25-10-9-14(2)3;1-4(2)3-5/h12,14H,6-11,13H2,1-5H3,(H,19,24);4-5H,3H2,1-2H3
InChIKeyXMIUWAMBYJUORS-UHFFFAOYSA-N
MW426.60 g/mol
LogP3.13
Rot. Bonds13

About N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol

N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol (PubChem CID 167448139) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol.

Molecular Properties

Compound NameN-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
PubChem CID167448139
Molecular FormulaC22H42N4O4
Molecular Weight426.60 g/mol
Exact Mass426.32
IUPAC NameN-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
SMILESCC(C)CO.CCC(=O)CCC(=O)NCc1cn(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C18H32N4O3.C4H10O/c1-6-16(23)7-8-17(24)19-11-15-12-22(21-20-15)13-18(4,5)25-10-9-14(2)3;1-4(2)3-5/h12,14H,6-11,13H2,1-5H3,(H,19,24);4-5H,3H2,1-2H3
InChIKeyXMIUWAMBYJUORS-UHFFFAOYSA-N
XLogP3.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
CID 167491560
4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 142346814
N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
CID 176953322
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
(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102364779
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol?
The IUPAC name of N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol (CID 167448139) is N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol.
What is the SMILES notation for N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol?
The canonical SMILES for N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol is CC(C)CO.CCC(=O)CCC(=O)NCc1cn(CC(C)(C)OCCC(C)C)nn1.
What is the InChIKey of N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol?
The InChIKey is XMIUWAMBYJUORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3.C4H10O/c1-6-16(23)7-8-17(24)19-11-15-12-22(21-20-15)13-18(4,5)25-10-9-14(2)3;1-4(2)3-5/h12,14H,6-11,13H2,1-5H3,(H,19,24);4-5H,3H2,1-2H3.
What are the key properties of N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol?
N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol has a molecular weight of 426.60 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol is sourced from PubChem (CID 167448139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).