2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

C19H30N4O — CID 56778645

IUPAC2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C19H30N4O/c1-16(2)23-11-8-20-18(23)15-21-9-5-10-22(13-12-21)19(24)14-17-6-3-4-7-17/h3,6,8,11,16-17H,4-5,7,9-10,12-15H2,1-2H3
InChIKeySKQWZYJVHQUEFK-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.85
Rot. Bonds5

About 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 56778645) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID56778645
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C19H30N4O/c1-16(2)23-11-8-20-18(23)15-21-9-5-10-22(13-12-21)19(24)14-17-6-3-4-7-17/h3,6,8,11,16-17H,4-5,7,9-10,12-15H2,1-2H3
InChIKeySKQWZYJVHQUEFK-UHFFFAOYSA-N
XLogP2.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 56778645) is 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(C)n1ccnc1CN1CCCN(C(=O)CC2C=CCC2)CC1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SKQWZYJVHQUEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-16(2)23-11-8-20-18(23)15-21-9-5-10-22(13-12-21)19(24)14-17-6-3-4-7-17/h3,6,8,11,16-17H,4-5,7,9-10,12-15H2,1-2H3.
What are the key properties of 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 330.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56778645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).