1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea

C24H50N4O2 — CID 3090457

IUPAC1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea
SMILESCCC(C)N(C(=O)NCCCCCCNC(=O)N(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C24H50N4O2/c1-9-19(5)27(20(6)10-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21(7)11-3)22(8)12-4/h19-22H,9-18H2,1-8H3,(H,25,29)(H,26,30)
InChIKeyIKUIGTIMDRBBOP-UHFFFAOYSA-N
MW426.69 g/mol
LogP5.76
Rot. Bonds15

About 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea

1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea (PubChem CID 3090457) has the molecular formula C24H50N4O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea
PubChem CID3090457
Molecular FormulaC24H50N4O2
Molecular Weight426.69 g/mol
Exact Mass426.39
IUPAC Name1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea
SMILESCCC(C)N(C(=O)NCCCCCCNC(=O)N(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C24H50N4O2/c1-9-19(5)27(20(6)10-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21(7)11-3)22(8)12-4/h19-22H,9-18H2,1-8H3,(H,25,29)(H,26,30)
InChIKeyIKUIGTIMDRBBOP-UHFFFAOYSA-N
XLogP5.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea
CID 124773117
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
4-methyl-N-tridecylhexanamide
CID 89162842
2-(dimethylamino)-N-octadecylpropanamide
CID 161206779
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
N-(6-chlorohexyl)-2-methylbutanamide
CID 107846649
N-(5-chloropentyl)-2-methylbutanamide
CID 107321428
1,1,3-tri(undecyl)urea
CID 168918847
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
1-but-3-yn-2-yl-3-hexyl-1-methylurea
CID 119036539
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea (CID 3090457) is 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea is CCC(C)N(C(=O)NCCCCCCNC(=O)N(C(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is IKUIGTIMDRBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O2/c1-9-19(5)27(20(6)10-2)23(29)25-17-15-13-14-16-18-26-24(30)28(21(7)11-3)22(8)12-4/h19-22H,9-18H2,1-8H3,(H,25,29)(H,26,30).
What are the key properties of 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea?
1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 426.69 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 3090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).