2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

C14H25N5O2 — CID 91839976

IUPAC2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(Cc2nncn2C(C)C)CC1
InChIInChI=1S/C14H25N5O2/c1-12(2)19-11-15-16-13(19)9-17-5-4-6-18(8-7-17)14(20)10-21-3/h11-12H,4-10H2,1-3H3
InChIKeyJONZXHZZLMRLJU-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.54
Rot. Bonds5

About 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 91839976) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID91839976
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(Cc2nncn2C(C)C)CC1
InChIInChI=1S/C14H25N5O2/c1-12(2)19-11-15-16-13(19)9-17-5-4-6-18(8-7-17)14(20)10-21-3/h11-12H,4-10H2,1-3H3
InChIKeyJONZXHZZLMRLJU-UHFFFAOYSA-N
XLogP0.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 91839976) is 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(Cc2nncn2C(C)C)CC1.
What is the InChIKey of 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JONZXHZZLMRLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-12(2)19-11-15-16-13(19)9-17-5-4-6-18(8-7-17)14(20)10-21-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 295.39 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91839976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).