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

C25H40N4O4 — CID 90974092

IUPACN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
SMILESCCN1CC(c2cccc(CCOCCC(=O)N(CC(OC)OC)C3CCCCC3)c2)N=N1
InChIInChI=1S/C25H40N4O4/c1-4-28-18-23(26-27-28)21-10-8-9-20(17-21)13-15-33-16-14-24(30)29(19-25(31-2)32-3)22-11-6-5-7-12-22/h8-10,17,22-23,25H,4-7,11-16,18-19H2,1-3H3
InChIKeyAMRQBNUBVOIASZ-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.16
Rot. Bonds13

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

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide (PubChem CID 90974092) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
PubChem CID90974092
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
SMILESCCN1CC(c2cccc(CCOCCC(=O)N(CC(OC)OC)C3CCCCC3)c2)N=N1
InChIInChI=1S/C25H40N4O4/c1-4-28-18-23(26-27-28)21-10-8-9-20(17-21)13-15-33-16-14-24(30)29(19-25(31-2)32-3)22-11-6-5-7-12-22/h8-10,17,22-23,25H,4-7,11-16,18-19H2,1-3H3
InChIKeyAMRQBNUBVOIASZ-UHFFFAOYSA-N
XLogP4.16
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide (CID 90974092) is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide is CCN1CC(c2cccc(CCOCCC(=O)N(CC(OC)OC)C3CCCCC3)c2)N=N1.
What is the InChIKey of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
The InChIKey is AMRQBNUBVOIASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-4-28-18-23(26-27-28)21-10-8-9-20(17-21)13-15-33-16-14-24(30)29(19-25(31-2)32-3)22-11-6-5-7-12-22/h8-10,17,22-23,25H,4-7,11-16,18-19H2,1-3H3.
What are the key properties of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide has a molecular weight of 460.62 g/mol, XLogP of 4.16, 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-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 90974092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).