2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone

C18H30N2O2 — CID 50968523

IUPAC2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESC=C(C)[C@@H]1CC=C(CN2CCCN(C(=O)COC)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-15(2)17-7-5-16(6-8-17)13-19-9-4-10-20(12-11-19)18(21)14-22-3/h5,17H,1,4,6-14H2,2-3H3/t17-/m1/s1
InChIKeyKEMMQMFTELGYLK-QGZVFWFLSA-N
MW306.45 g/mol
LogP2.47
Rot. Bonds5

About 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 50968523) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID50968523
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESC=C(C)[C@@H]1CC=C(CN2CCCN(C(=O)COC)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-15(2)17-7-5-16(6-8-17)13-19-9-4-10-20(12-11-19)18(21)14-22-3/h5,17H,1,4,6-14H2,2-3H3/t17-/m1/s1
InChIKeyKEMMQMFTELGYLK-QGZVFWFLSA-N
XLogP2.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 50968523) is 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone is C=C(C)[C@@H]1CC=C(CN2CCCN(C(=O)COC)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KEMMQMFTELGYLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-15(2)17-7-5-16(6-8-17)13-19-9-4-10-20(12-11-19)18(21)14-22-3/h5,17H,1,4,6-14H2,2-3H3/t17-/m1/s1.
What are the key properties of 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 306.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 50968523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).