bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea

C49H80N12O3 — CID 163626796

IUPACbis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
SMILESCCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C17H28N4O.2C16H26N4O/c1-4-7-8-12-19-16(18)21-17(22)20-15-13(5-2)10-9-11-14(15)6-3;2*1-4-7-11-18-15(17)20-16(21)19-14-12(5-2)9-8-10-13(14)6-3/h9-11H,4-8,12H2,1-3H3,(H4,18,19,20,21,22);2*8-10H,4-7,11H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyHSSDLLCKPGDCLL-UHFFFAOYSA-N
MW885.26 g/mol
LogP9.53
Rot. Bonds19

About bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea

bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea (PubChem CID 163626796) has the molecular formula C49H80N12O3 and a molecular weight of 885.26 g/mol. Its IUPAC name is bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea.

Molecular Properties

Compound Namebis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
PubChem CID163626796
Molecular FormulaC49H80N12O3
Molecular Weight885.26 g/mol
Exact Mass884.65
IUPAC Namebis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
SMILESCCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC
InChIInChI=1S/C17H28N4O.2C16H26N4O/c1-4-7-8-12-19-16(18)21-17(22)20-15-13(5-2)10-9-11-14(15)6-3;2*1-4-7-11-18-15(17)20-16(21)19-14-12(5-2)9-8-10-13(14)6-3/h9-11H,4-8,12H2,1-3H3,(H4,18,19,20,21,22);2*8-10H,4-7,11H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyHSSDLLCKPGDCLL-UHFFFAOYSA-N
XLogP9.53
TPSA238.53 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.26
LogP ≤ 59.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
1-(2-ethyl-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 3049597
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-dodecyl-1-phenylguanidine
CID 101076594
(N'-butylcarbamimidoyl)urea
CID 10975769
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060530

Frequently Asked Questions

What is the IUPAC name of bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea?
The IUPAC name of bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea (CID 163626796) is bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea.
What is the SMILES notation for bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea?
The canonical SMILES for bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea is CCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.CCCCC/N=C(\N)NC(=O)Nc1c(CC)cccc1CC.
What is the InChIKey of bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea?
The InChIKey is HSSDLLCKPGDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C16H26N4O/c1-4-7-8-12-19-16(18)21-17(22)20-15-13(5-2)10-9-11-14(15)6-3;2*1-4-7-11-18-15(17)20-16(21)19-14-12(5-2)9-8-10-13(14)6-3/h9-11H,4-8,12H2,1-3H3,(H4,18,19,20,21,22);2*8-10H,4-7,11H2,1-3H3,(H4,17,18,19,20,21).
What are the key properties of bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea?
bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea has a molecular weight of 885.26 g/mol, XLogP of 9.53, 19 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea is sourced from PubChem (CID 163626796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).