1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea

C14H30N4O2 — CID 138741560

IUPAC1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea
SMILESCCCCCCNC(=O)N[C@@H]1CC(N)[C@@H](CN)OC1C
InChIInChI=1S/C14H30N4O2/c1-3-4-5-6-7-17-14(19)18-12-8-11(16)13(9-15)20-10(12)2/h10-13H,3-9,15-16H2,1-2H3,(H2,17,18,19)/t10?,11?,12-,13-/m1/s1
InChIKeyHFPIDFJGTHFIPK-FIYWTHMPSA-N
MW286.42 g/mol
LogP0.70
Rot. Bonds7

About 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea

1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea (PubChem CID 138741560) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea.

Molecular Properties

Compound Name1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea
PubChem CID138741560
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Name1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea
SMILESCCCCCCNC(=O)N[C@@H]1CC(N)[C@@H](CN)OC1C
InChIInChI=1S/C14H30N4O2/c1-3-4-5-6-7-17-14(19)18-12-8-11(16)13(9-15)20-10(12)2/h10-13H,3-9,15-16H2,1-2H3,(H2,17,18,19)/t10?,11?,12-,13-/m1/s1
InChIKeyHFPIDFJGTHFIPK-FIYWTHMPSA-N
XLogP0.70
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.70
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

1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
1-butyl-3-octylurea
CID 17269600
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-butyl-3-(2-ethylcyclohexyl)urea
CID 115582575
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569161
1-[(1R,2R)-2-methylcyclopropyl]-3-propylurea
CID 130688362
1-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
1-(2-aminoethyl)-3-pentylurea
CID 87091814

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea?
The IUPAC name of 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea (CID 138741560) is 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea.
What is the SMILES notation for 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea?
The canonical SMILES for 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea is CCCCCCNC(=O)N[C@@H]1CC(N)[C@@H](CN)OC1C.
What is the InChIKey of 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea?
The InChIKey is HFPIDFJGTHFIPK-FIYWTHMPSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-3-4-5-6-7-17-14(19)18-12-8-11(16)13(9-15)20-10(12)2/h10-13H,3-9,15-16H2,1-2H3,(H2,17,18,19)/t10?,11?,12-,13-/m1/s1.
What are the key properties of 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea?
1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea has a molecular weight of 286.42 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6R)-5-amino-6-(aminomethyl)-2-methyloxan-3-yl]-3-hexylurea is sourced from PubChem (CID 138741560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).