3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane

C30H43FN4O4 — CID 144669418

IUPAC3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
SMILESC.COc1cc(CNC(=O)CCC2CCCCC2)ccc1F.NC(N)=NC(=O)CC(C=O)Cc1ccccc1
InChIInChI=1S/C17H24FNO2.C12H15N3O2.CH4/c1-21-16-11-14(7-9-15(16)18)12-19-17(20)10-8-13-5-3-2-4-6-13;13-12(14)15-11(17)7-10(8-16)6-9-4-2-1-3-5-9;/h7,9,11,13H,2-6,8,10,12H2,1H3,(H,19,20);1-5,8,10H,6-7H2,(H4,13,14,15,17);1H4
InChIKeyKLQUXGJXSJYLMA-UHFFFAOYSA-N
MW542.70 g/mol
LogP4.68
Rot. Bonds11

About 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane

3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane (PubChem CID 144669418) has the molecular formula C30H43FN4O4 and a molecular weight of 542.70 g/mol. Its IUPAC name is 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane.

Molecular Properties

Compound Name3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
PubChem CID144669418
Molecular FormulaC30H43FN4O4
Molecular Weight542.70 g/mol
Exact Mass542.33
IUPAC Name3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
SMILESC.COc1cc(CNC(=O)CCC2CCCCC2)ccc1F.NC(N)=NC(=O)CC(C=O)Cc1ccccc1
InChIInChI=1S/C17H24FNO2.C12H15N3O2.CH4/c1-21-16-11-14(7-9-15(16)18)12-19-17(20)10-8-13-5-3-2-4-6-13;13-12(14)15-11(17)7-10(8-16)6-9-4-2-1-3-5-9;/h7,9,11,13H,2-6,8,10,12H2,1H3,(H,19,20);1-5,8,10H,6-7H2,(H4,13,14,15,17);1H4
InChIKeyKLQUXGJXSJYLMA-UHFFFAOYSA-N
XLogP4.68
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669475
N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
CID 144669611
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 144669501
3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 144669622
4-cyclohexyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 55656409
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(2,4,6-trifluorophenyl)acetamide
CID 144669466
3-cyclohexyl-N-(2-methylbutyl)propanamide;N-(diaminomethylidene)-3-phenylpropanamide
CID 144669551
(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide
CID 157370869
2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
CID 159184578
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160756454

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane?
The IUPAC name of 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane (CID 144669418) is 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane.
What is the SMILES notation for 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane?
The canonical SMILES for 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane is C.COc1cc(CNC(=O)CCC2CCCCC2)ccc1F.NC(N)=NC(=O)CC(C=O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane?
The InChIKey is KLQUXGJXSJYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2.C12H15N3O2.CH4/c1-21-16-11-14(7-9-15(16)18)12-19-17(20)10-8-13-5-3-2-4-6-13;13-12(14)15-11(17)7-10(8-16)6-9-4-2-1-3-5-9;/h7,9,11,13H,2-6,8,10,12H2,1H3,(H,19,20);1-5,8,10H,6-7H2,(H4,13,14,15,17);1H4.
What are the key properties of 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane?
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane has a molecular weight of 542.70 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane is sourced from PubChem (CID 144669418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).