1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one

C53H104N2O — CID 177429349

IUPAC1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)CCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C53H104N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-54(48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45-53(56)46-50-55(51-41-35-33-36-42-51)52-43-37-34-38-44-52/h51-52H,3-50H2,1-2H3
InChIKeyYHLPYXUEEUQPLW-UHFFFAOYSA-N
MW785.43 g/mol
LogP17.13
Rot. Bonds42

About 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one

1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one (PubChem CID 177429349) has the molecular formula C53H104N2O and a molecular weight of 785.43 g/mol. Its IUPAC name is 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one.

Molecular Properties

Compound Name1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
PubChem CID177429349
Molecular FormulaC53H104N2O
Molecular Weight785.43 g/mol
Exact Mass784.81
IUPAC Name1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)CCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C53H104N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-54(48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45-53(56)46-50-55(51-41-35-33-36-42-51)52-43-37-34-38-44-52/h51-52H,3-50H2,1-2H3
InChIKeyYHLPYXUEEUQPLW-UHFFFAOYSA-N
XLogP17.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.43
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-hexadecylcyclohexanamine
CID 20533826
N-cyclohexyl-N-octadecylcyclohexanamine
CID 154102011
N-(2-bromoethyl)-N-cyclohexyloctanamide
CID 80658420
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
CID 167073405
1,1-dicyclohexyl-2,2-dihexylhydrazine
CID 57459761
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
N-(2-bromoethyl)-N-cyclobutyloctanamide
CID 102873095
N-cyclopropyl-N-pentylcyclopropanamine
CID 91246836
N-(2-chloroethyl)-N-cyclohexyloctanamide
CID 63391554
2-[cyclopentyl(nonyl)amino]acetic acid
CID 60835084

Frequently Asked Questions

What is the IUPAC name of 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one?
The IUPAC name of 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one (CID 177429349) is 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one.
What is the SMILES notation for 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one?
The canonical SMILES for 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(=O)CCN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one?
The InChIKey is YHLPYXUEEUQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-54(48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-45-53(56)46-50-55(51-41-35-33-36-42-51)52-43-37-34-38-44-52/h51-52H,3-50H2,1-2H3.
What are the key properties of 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one?
1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one has a molecular weight of 785.43 g/mol, XLogP of 17.13, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one is sourced from PubChem (CID 177429349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).