1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea

C22H46N4O3 — CID 144717088

IUPAC1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea
SMILESCC(C)(C)CCCCCCNC(=O)NC(CO)CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C22H46N4O3/c1-21(2,3)14-10-7-8-11-15-23-19(28)25-18(17-27)13-9-12-16-24-20(29)26-22(4,5)6/h18,27H,7-17H2,1-6H3,(H2,23,25,28)(H2,24,26,29)
InChIKeyRJYYTGIAVCLYLV-UHFFFAOYSA-N
MW414.64 g/mol
LogP3.91
Rot. Bonds13

About 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea

1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea (PubChem CID 144717088) has the molecular formula C22H46N4O3 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea
PubChem CID144717088
Molecular FormulaC22H46N4O3
Molecular Weight414.64 g/mol
Exact Mass414.36
IUPAC Name1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea
SMILESCC(C)(C)CCCCCCNC(=O)NC(CO)CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C22H46N4O3/c1-21(2,3)14-10-7-8-11-15-23-19(28)25-18(17-27)13-9-12-16-24-20(29)26-22(4,5)6/h18,27H,7-17H2,1-6H3,(H2,23,25,28)(H2,24,26,29)
InChIKeyRJYYTGIAVCLYLV-UHFFFAOYSA-N
XLogP3.91
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea with MolForge

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Related Compounds

1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
1-tert-butyl-3-hexylurea
CID 115571487
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
CID 122022104
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
CID 159147171
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
2-(3,3-dimethylbutylcarbamoylamino)-2-methylpropanoic acid
CID 61481256
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
1-heptan-4-yl-3-pentylurea
CID 123857321

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea?
The IUPAC name of 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea (CID 144717088) is 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea is CC(C)(C)CCCCCCNC(=O)NC(CO)CCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea?
The InChIKey is RJYYTGIAVCLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O3/c1-21(2,3)14-10-7-8-11-15-23-19(28)25-18(17-27)13-9-12-16-24-20(29)26-22(4,5)6/h18,27H,7-17H2,1-6H3,(H2,23,25,28)(H2,24,26,29).
What are the key properties of 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea?
1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea has a molecular weight of 414.64 g/mol, XLogP of 3.91, 13 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea is sourced from PubChem (CID 144717088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).