1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea

C16H34N4O3 — CID 90441493

IUPAC1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
SMILESCCCCCCCNC(=O)NC(CO)CCCCNC(=O)NC
InChIInChI=1S/C16H34N4O3/c1-3-4-5-6-8-11-19-16(23)20-14(13-21)10-7-9-12-18-15(22)17-2/h14,21H,3-13H2,1-2H3,(H2,17,18,22)(H2,19,20,23)
InChIKeyMFVZDLIJNYUDHW-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.72
Rot. Bonds13

About 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea

1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea (PubChem CID 90441493) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea.

Molecular Properties

Compound Name1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
PubChem CID90441493
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Name1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
SMILESCCCCCCCNC(=O)NC(CO)CCCCNC(=O)NC
InChIInChI=1S/C16H34N4O3/c1-3-4-5-6-8-11-19-16(23)20-14(13-21)10-7-9-12-18-15(22)17-2/h14,21H,3-13H2,1-2H3,(H2,17,18,22)(H2,19,20,23)
InChIKeyMFVZDLIJNYUDHW-UHFFFAOYSA-N
XLogP1.72
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-nonylurea
CID 91937244
1-heptan-4-yl-3-pentylurea
CID 123857321
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
1-methyl-3-(7-methyloctyl)urea
CID 71899901
1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
CID 129287958
1-tert-butyl-3-[5-(7,7-dimethyloctylcarbamoylamino)-6-hydroxyhexyl]urea
CID 144717088
1-hexyl-3-propan-2-ylurea
CID 23264656
1-butyl-3-methylurea;hydrochloride
CID 20501295
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
2-(methylamino)hexadecan-1-ol
CID 118696061
1-butyl-3-hexan-3-ylurea
CID 115596662

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea?
The IUPAC name of 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea (CID 90441493) is 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea.
What is the SMILES notation for 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea?
The canonical SMILES for 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea is CCCCCCCNC(=O)NC(CO)CCCCNC(=O)NC.
What is the InChIKey of 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea?
The InChIKey is MFVZDLIJNYUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-3-4-5-6-8-11-19-16(23)20-14(13-21)10-7-9-12-18-15(22)17-2/h14,21H,3-13H2,1-2H3,(H2,17,18,22)(H2,19,20,23).
What are the key properties of 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea?
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea has a molecular weight of 330.47 g/mol, XLogP of 1.72, 13 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea is sourced from PubChem (CID 90441493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).