3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid

C19H37N2O6P — CID 72702738

IUPAC3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid
SMILESC=CCC(C)(C)C(NCCCP(=O)(O)OC)C(=O)NC1CCCCC1.O=CO
InChIInChI=1S/C18H35N2O4P.CH2O2/c1-5-12-18(2,3)16(19-13-9-14-25(22,23)24-4)17(21)20-15-10-7-6-8-11-15;2-1-3/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21)(H,22,23);1H,(H,2,3)
InChIKeyKNKUCCNTBOXMPZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.92
Rot. Bonds11

About 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid

3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid (PubChem CID 72702738) has the molecular formula C19H37N2O6P and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid.

Molecular Properties

Compound Name3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid
PubChem CID72702738
Molecular FormulaC19H37N2O6P
Molecular Weight420.49 g/mol
Exact Mass420.24
IUPAC Name3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid
SMILESC=CCC(C)(C)C(NCCCP(=O)(O)OC)C(=O)NC1CCCCC1.O=CO
InChIInChI=1S/C18H35N2O4P.CH2O2/c1-5-12-18(2,3)16(19-13-9-14-25(22,23)24-4)17(21)20-15-10-7-6-8-11-15;2-1-3/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21)(H,22,23);1H,(H,2,3)
InChIKeyKNKUCCNTBOXMPZ-UHFFFAOYSA-N
XLogP2.92
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid with MolForge

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Related Compounds

3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid
CID 72702507
4-(cyclohexylamino)butyl-methoxyphosphinic acid
CID 155661244
N-cyclohexyl-2-[4-(2-methoxyethoxy)butylamino]propanamide
CID 115600082
N-cyclohexyl-2-(2,2-dimethylpropylamino)propanamide
CID 61168818
N-cyclohexyl-1-dimethoxyphosphorylmethanethioamide
CID 138967679
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
N-cyclodecylprop-2-enamide
CID 18400354
2-(butylamino)-N-cyclopentylpropanamide
CID 43083458
2-(3-butoxypropylamino)-N-cyclohexylpropanamide
CID 115569811
N-cyclohexyl-2-[(3-hydroxy-2,2-dimethylpropyl)amino]propanamide
CID 113293835
(2R)-N-cyclohexyl-2-(hexylamino)propanamide
CID 95357979
N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 43089974

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid?
The IUPAC name of 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid (CID 72702738) is 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid.
What is the SMILES notation for 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid?
The canonical SMILES for 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid is C=CCC(C)(C)C(NCCCP(=O)(O)OC)C(=O)NC1CCCCC1.O=CO.
What is the InChIKey of 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid?
The InChIKey is KNKUCCNTBOXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O4P.CH2O2/c1-5-12-18(2,3)16(19-13-9-14-25(22,23)24-4)17(21)20-15-10-7-6-8-11-15;2-1-3/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21)(H,22,23);1H,(H,2,3).
What are the key properties of 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid?
3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid has a molecular weight of 420.49 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxohex-5-en-2-yl]amino]propyl-methoxyphosphinic acid;formic acid is sourced from PubChem (CID 72702738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).