N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide

C26H42N4O4 — CID 89121014

IUPACN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(C2CN(C(C)C)N=N2)c1)C1CCCCC1)OC
InChIInChI=1S/C26H42N4O4/c1-20(2)30-18-24(27-28-30)22-10-8-9-21(17-22)13-15-34-16-14-25(31)29(19-26(32-3)33-4)23-11-6-5-7-12-23/h8-10,17,20,23-24,26H,5-7,11-16,18-19H2,1-4H3
InChIKeySZUPIRNNSYBZFS-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.55
Rot. Bonds13

About N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide (PubChem CID 89121014) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
PubChem CID89121014
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(C2CN(C(C)C)N=N2)c1)C1CCCCC1)OC
InChIInChI=1S/C26H42N4O4/c1-20(2)30-18-24(27-28-30)22-10-8-9-21(17-22)13-15-34-16-14-25(31)29(19-26(32-3)33-4)23-11-6-5-7-12-23/h8-10,17,20,23-24,26H,5-7,11-16,18-19H2,1-4H3
InChIKeySZUPIRNNSYBZFS-UHFFFAOYSA-N
XLogP4.55
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-Cyanophenethoxy)-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
CID 58168555
N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-phenethoxypropanamide
CID 59224562
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanamide
CID 59290385
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide
CID 59290478
N-Benzyl-N-(2,2-diethoxyethyl)-3-phenethyloxy-propanamide
CID 68703095
N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-(3-(N-hydroxycarbamimidoyl)phenethoxy)propanamide
CID 72247746
CID 88902186
CID 88902186
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]ethoxy]propanamide
CID 89121016
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
CID 90974092
3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide
CID 129050055
N-(2,2-dimethoxyethyl)-3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]-N-methylpropanamide
CID 134394771
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-(propylaminomethyl)phenyl]ethoxy]propanamide
CID 134394785

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide (CID 89121014) is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide is COC(CN(C(=O)CCOCCc1cccc(C2CN(C(C)C)N=N2)c1)C1CCCCC1)OC.
What is the InChIKey of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The InChIKey is SZUPIRNNSYBZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-20(2)30-18-24(27-28-30)22-10-8-9-21(17-22)13-15-34-16-14-25(31)29(19-26(32-3)33-4)23-11-6-5-7-12-23/h8-10,17,20,23-24,26H,5-7,11-16,18-19H2,1-4H3.
What are the key properties of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide has a molecular weight of 474.65 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 89121014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).