1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide

C16H22N6O2 — CID 118739906

IUPAC1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C(=O)CCn2nnc3ccccc32)CC(C(N)=O)C1
InChIInChI=1S/C16H22N6O2/c1-20-8-9-21(11-12(10-20)16(17)24)15(23)6-7-22-14-5-3-2-4-13(14)18-19-22/h2-5,12H,6-11H2,1H3,(H2,17,24)
InChIKeyHPZYWUVFFZQKSA-UHFFFAOYSA-N
MW330.39 g/mol
LogP-0.30
Rot. Bonds4

About 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide

1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide (PubChem CID 118739906) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
PubChem CID118739906
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C(=O)CCn2nnc3ccccc32)CC(C(N)=O)C1
InChIInChI=1S/C16H22N6O2/c1-20-8-9-21(11-12(10-20)16(17)24)15(23)6-7-22-14-5-3-2-4-13(14)18-19-22/h2-5,12H,6-11H2,1H3,(H2,17,24)
InChIKeyHPZYWUVFFZQKSA-UHFFFAOYSA-N
XLogP-0.30
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide (CID 118739906) is 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide is CN1CCN(C(=O)CCn2nnc3ccccc32)CC(C(N)=O)C1.
What is the InChIKey of 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is HPZYWUVFFZQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-20-8-9-21(11-12(10-20)16(17)24)15(23)6-7-22-14-5-3-2-4-13(14)18-19-22/h2-5,12H,6-11H2,1H3,(H2,17,24).
What are the key properties of 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 330.39 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118739906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).