2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

C26H31NO4 — CID 7370063

IUPAC2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H31NO4/c1-4-8-21(27-14-13-18-11-12-24(30-2)25(15-18)31-3)26-22(28)16-20(17-23(26)29)19-9-6-5-7-10-19/h5-7,9-12,15,20,26H,4,8,13-14,16-17H2,1-3H3/b27-21+
InChIKeyBVFFVOVDZHXSKS-SZXQPVLSSA-N
MW421.54 g/mol
LogP4.82
Rot. Bonds9

About 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7370063) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
PubChem CID7370063
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H31NO4/c1-4-8-21(27-14-13-18-11-12-24(30-2)25(15-18)31-3)26-22(28)16-20(17-23(26)29)19-9-6-5-7-10-19/h5-7,9-12,15,20,26H,4,8,13-14,16-17H2,1-3H3/b27-21+
InChIKeyBVFFVOVDZHXSKS-SZXQPVLSSA-N
XLogP4.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288659
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
CID 24834595
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
CID 7120495
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135527854
(2Z)-3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 137262386
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
CID 40844045

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (CID 7370063) is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is CCC/C(=N\CCc1ccc(OC)c(OC)c1)C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is BVFFVOVDZHXSKS-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-8-21(27-14-13-18-11-12-24(30-2)25(15-18)31-3)26-22(28)16-20(17-23(26)29)19-9-6-5-7-10-19/h5-7,9-12,15,20,26H,4,8,13-14,16-17H2,1-3H3/b27-21+.
What are the key properties of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 421.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7370063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).