N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane

C28H40F2N4O4 — CID 144669611

IUPACN-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
SMILESCCCC1CCCCC1.COc1cc(CC(=O)N=C(N)N)ccc1F.COc1cc(CNC=O)ccc1F
InChIInChI=1S/C10H12FN3O2.C9H10FNO2.C9H18/c1-16-8-4-6(2-3-7(8)11)5-9(15)14-10(12)13;1-13-9-4-7(5-11-6-12)2-3-8(9)10;1-2-6-9-7-4-3-5-8-9/h2-4H,5H2,1H3,(H4,12,13,14,15);2-4,6H,5H2,1H3,(H,11,12);9H,2-8H2,1H3
InChIKeyHZGPMVXFXSOVAX-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.62
Rot. Bonds9

About N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane

N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane (PubChem CID 144669611) has the molecular formula C28H40F2N4O4 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
PubChem CID144669611
Molecular FormulaC28H40F2N4O4
Molecular Weight534.65 g/mol
Exact Mass534.30
IUPAC NameN-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
SMILESCCCC1CCCCC1.COc1cc(CC(=O)N=C(N)N)ccc1F.COc1cc(CNC=O)ccc1F
InChIInChI=1S/C10H12FN3O2.C9H10FNO2.C9H18/c1-16-8-4-6(2-3-7(8)11)5-9(15)14-10(12)13;1-13-9-4-7(5-11-6-12)2-3-8(9)10;1-2-6-9-7-4-3-5-8-9/h2-4H,5H2,1H3,(H4,12,13,14,15);2-4,6H,5H2,1H3,(H,11,12);9H,2-8H2,1H3
InChIKeyHZGPMVXFXSOVAX-UHFFFAOYSA-N
XLogP4.62
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.62
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-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 144669622
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
CID 144669418
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669475
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 144669501
N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;2-methylpentane
CID 144669442
4-(3-cyclohexylpropyl)-1-fluoro-2-methoxybenzene
CID 144669521
3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]propanamide
CID 123719666
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(2,4,6-trifluorophenyl)acetamide
CID 144669466
(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285833
2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 123816638
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane?
The IUPAC name of N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane (CID 144669611) is N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane.
What is the SMILES notation for N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane?
The canonical SMILES for N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane is CCCC1CCCCC1.COc1cc(CC(=O)N=C(N)N)ccc1F.COc1cc(CNC=O)ccc1F.
What is the InChIKey of N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane?
The InChIKey is HZGPMVXFXSOVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2.C9H10FNO2.C9H18/c1-16-8-4-6(2-3-7(8)11)5-9(15)14-10(12)13;1-13-9-4-7(5-11-6-12)2-3-8(9)10;1-2-6-9-7-4-3-5-8-9/h2-4H,5H2,1H3,(H4,12,13,14,15);2-4,6H,5H2,1H3,(H,11,12);9H,2-8H2,1H3.
What are the key properties of N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane?
N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane has a molecular weight of 534.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane is sourced from PubChem (CID 144669611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).