1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea

C24H46N4O4 — CID 159147171

IUPAC1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
SMILESCC(C)(C)CC(=O)CCCNC(=O)NCCCCCC(=O)CCCNC(=O)NC(C)(C)C
InChIInChI=1S/C24H46N4O4/c1-23(2,3)18-20(30)14-11-16-26-21(31)25-15-9-7-8-12-19(29)13-10-17-27-22(32)28-24(4,5)6/h7-18H2,1-6H3,(H2,25,26,31)(H2,27,28,32)
InChIKeyXKQCYCYDAQOTDV-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.08
Rot. Bonds15

About 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea

1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea (PubChem CID 159147171) has the molecular formula C24H46N4O4 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
PubChem CID159147171
Molecular FormulaC24H46N4O4
Molecular Weight454.66 g/mol
Exact Mass454.35
IUPAC Name1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
SMILESCC(C)(C)CC(=O)CCCNC(=O)NCCCCCC(=O)CCCNC(=O)NC(C)(C)C
InChIInChI=1S/C24H46N4O4/c1-23(2,3)18-20(30)14-11-16-26-21(31)25-15-9-7-8-12-19(29)13-10-17-27-22(32)28-24(4,5)6/h7-18H2,1-6H3,(H2,25,26,31)(H2,27,28,32)
InChIKeyXKQCYCYDAQOTDV-UHFFFAOYSA-N
XLogP4.08
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
1-tert-butyl-3-hexylurea
CID 115571487
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
(2R,3R)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2R,3S,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;2,2,6,6-tetramethylheptan-4-one
CID 159390816
(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;N-tert-butyl-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;2,2,6,6-tetramethylheptan-4-one
CID 159390815
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
N-[3-(tert-butylamino)propyl]-8,8-dimethyl-6-oxononanamide
CID 130398409
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
(2S,3S)-N-tert-butyl-2,3-dihydroxy-6,6-dimethyl-4-oxoheptanamide;1-tert-butyl-3-(8,8-dimethyl-6-oxononyl)urea;1-tert-butyl-3-[4-(4,4-dimethyl-2-oxopentyl)phenyl]urea;(2S,3R,4R,5S)-N-tert-butyl-2,3,4,5-tetrahydroxy-8,8-dimethyl-6-oxononanamide;methane;2,2,6,6-tetramethylheptan-4-one
CID 161066831
3-(tert-butylamino)-N-(11,11-dimethyl-8-oxododecyl)propanamide
CID 164953894
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
N-tert-butyl-2-(7,7-dimethyl-5-oxooctoxy)acetamide
CID 159080379

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea?
The IUPAC name of 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea (CID 159147171) is 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea?
The canonical SMILES for 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea is CC(C)(C)CC(=O)CCCNC(=O)NCCCCCC(=O)CCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea?
The InChIKey is XKQCYCYDAQOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O4/c1-23(2,3)18-20(30)14-11-16-26-21(31)25-15-9-7-8-12-19(29)13-10-17-27-22(32)28-24(4,5)6/h7-18H2,1-6H3,(H2,25,26,31)(H2,27,28,32).
What are the key properties of 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea?
1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea has a molecular weight of 454.66 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea is sourced from PubChem (CID 159147171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).