(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide

C16H28N4O2 — CID 97096257

IUPAC(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)OC1CCCCCC1)c1n[nH]c(C)n1
InChIInChI=1S/C16H28N4O2/c1-4-14(15-17-12(3)19-20-15)18-16(21)11(2)22-13-9-7-5-6-8-10-13/h11,13-14H,4-10H2,1-3H3,(H,18,21)(H,17,19,20)/t11-,14+/m1/s1
InChIKeyHCGWRJZCFOYETD-RISCZKNCSA-N
MW308.43 g/mol
LogP2.81
Rot. Bonds6

About (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide

(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide (PubChem CID 97096257) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide
PubChem CID97096257
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)OC1CCCCCC1)c1n[nH]c(C)n1
InChIInChI=1S/C16H28N4O2/c1-4-14(15-17-12(3)19-20-15)18-16(21)11(2)22-13-9-7-5-6-8-10-13/h11,13-14H,4-10H2,1-3H3,(H,18,21)(H,17,19,20)/t11-,14+/m1/s1
InChIKeyHCGWRJZCFOYETD-RISCZKNCSA-N
XLogP2.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide?
The IUPAC name of (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide (CID 97096257) is (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide.
What is the SMILES notation for (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide?
The canonical SMILES for (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide is CC[C@H](NC(=O)[C@@H](C)OC1CCCCCC1)c1n[nH]c(C)n1.
What is the InChIKey of (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide?
The InChIKey is HCGWRJZCFOYETD-RISCZKNCSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-14(15-17-12(3)19-20-15)18-16(21)11(2)22-13-9-7-5-6-8-10-13/h11,13-14H,4-10H2,1-3H3,(H,18,21)(H,17,19,20)/t11-,14+/m1/s1.
What are the key properties of (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide?
(2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide has a molecular weight of 308.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cycloheptyloxy-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]propanamide is sourced from PubChem (CID 97096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).