N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide

C18H30N4O3 — CID 91778471

IUPACN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)C2CCCCCC2)C1
InChIInChI=1S/C18H30N4O3/c1-25-9-8-22-16(12-23)20-21-17(22)14-10-15(11-14)19-18(24)13-6-4-2-3-5-7-13/h13-15,23H,2-12H2,1H3,(H,19,24)
InChIKeySSVBNWIXHWNSHY-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.75
Rot. Bonds7

About N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide

N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide (PubChem CID 91778471) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide
PubChem CID91778471
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)C2CCCCCC2)C1
InChIInChI=1S/C18H30N4O3/c1-25-9-8-22-16(12-23)20-21-17(22)14-10-15(11-14)19-18(24)13-6-4-2-3-5-7-13/h13-15,23H,2-12H2,1H3,(H,19,24)
InChIKeySSVBNWIXHWNSHY-UHFFFAOYSA-N
XLogP1.75
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide (CID 91778471) is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide is COCCn1c(CO)nnc1C1CC(NC(=O)C2CCCCCC2)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide?
The InChIKey is SSVBNWIXHWNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-25-9-8-22-16(12-23)20-21-17(22)14-10-15(11-14)19-18(24)13-6-4-2-3-5-7-13/h13-15,23H,2-12H2,1H3,(H,19,24).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide?
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide has a molecular weight of 350.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]cycloheptanecarboxamide is sourced from PubChem (CID 91778471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).