4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one

C18H30N2O2 — CID 26338640

IUPAC4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(=O)N(CCOC)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-15(2)17-6-4-16(5-7-17)14-19-9-8-18(21)20(11-10-19)12-13-22-3/h4,17H,1,5-14H2,2-3H3/t17-/m1/s1
InChIKeyIOEBATANFHMBQM-QGZVFWFLSA-N
MW306.45 g/mol
LogP2.47
Rot. Bonds6

About 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one

4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one (PubChem CID 26338640) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one
PubChem CID26338640
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(=O)N(CCOC)CC2)CC1
InChIInChI=1S/C18H30N2O2/c1-15(2)17-6-4-16(5-7-17)14-19-9-8-18(21)20(11-10-19)12-13-22-3/h4,17H,1,5-14H2,2-3H3/t17-/m1/s1
InChIKeyIOEBATANFHMBQM-QGZVFWFLSA-N
XLogP2.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine
CID 782801
1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride
CID 52993562
1-(cyclohexylmethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
CID 26316520
1-(2-fluorophenyl)-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
CID 2845730
4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42500639
methyl 1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylate
CID 102569899
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860821
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one (CID 26338640) is 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one is C=C(C)[C@@H]1CC=C(CN2CCC(=O)N(CCOC)CC2)CC1.
What is the InChIKey of 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is IOEBATANFHMBQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-15(2)17-6-4-16(5-7-17)14-19-9-8-18(21)20(11-10-19)12-13-22-3/h4,17H,1,5-14H2,2-3H3/t17-/m1/s1.
What are the key properties of 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one?
4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 306.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26338640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).