methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate

C23H34N2O5 — CID 159894736

IUPACmethane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate
SMILESC.CNC1=C(C(=O)c2ccc(CN(C)C(=O)COCCCOC=O)cc2)CCCC1
InChIInChI=1S/C22H30N2O5.CH4/c1-23-20-7-4-3-6-19(20)22(27)18-10-8-17(9-11-18)14-24(2)21(26)15-28-12-5-13-29-16-25;/h8-11,16,23H,3-7,12-15H2,1-2H3;1H4
InChIKeyNVEUPMGBNROZGY-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.09
Rot. Bonds12

About methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate

methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate (PubChem CID 159894736) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate.

Molecular Properties

Compound Namemethane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate
PubChem CID159894736
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namemethane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate
SMILESC.CNC1=C(C(=O)c2ccc(CN(C)C(=O)COCCCOC=O)cc2)CCCC1
InChIInChI=1S/C22H30N2O5.CH4/c1-23-20-7-4-3-6-19(20)22(27)18-10-8-17(9-11-18)14-24(2)21(26)15-28-12-5-13-29-16-25;/h8-11,16,23H,3-7,12-15H2,1-2H3;1H4
InChIKeyNVEUPMGBNROZGY-UHFFFAOYSA-N
XLogP3.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 103601799
2-(2-aminoethoxy)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 79463095
2-(2-aminoethoxy)-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 79473191
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 162206478
2-(2-methoxyethoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 103601917
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792730
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
2-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethoxy]acetic acid
CID 54941021
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
4-[[[2-(cyclopropylamino)acetyl]-methylamino]methyl]benzamide
CID 54870661
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237

Frequently Asked Questions

What is the IUPAC name of methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate?
The IUPAC name of methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate (CID 159894736) is methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate.
What is the SMILES notation for methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate?
The canonical SMILES for methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate is C.CNC1=C(C(=O)c2ccc(CN(C)C(=O)COCCCOC=O)cc2)CCCC1.
What is the InChIKey of methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate?
The InChIKey is NVEUPMGBNROZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5.CH4/c1-23-20-7-4-3-6-19(20)22(27)18-10-8-17(9-11-18)14-24(2)21(26)15-28-12-5-13-29-16-25;/h8-11,16,23H,3-7,12-15H2,1-2H3;1H4.
What are the key properties of methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate?
methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate has a molecular weight of 418.53 g/mol, XLogP of 3.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[2-[methyl-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]amino]-2-oxoethoxy]propyl formate is sourced from PubChem (CID 159894736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).