1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea

C30H48N4O2 — CID 26974857

IUPAC1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
SMILESO=C(NC[C@H]1CCC[C@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H48N4O2/c35-27(33-29-11-21-5-22(12-29)7-23(6-21)13-29)31-17-19-2-1-3-20(4-19)18-32-28(36)34-30-14-24-8-25(15-30)10-26(9-24)16-30/h19-26H,1-18H2,(H2,31,33,35)(H2,32,34,36)/t19-,20-,21?,22?,23?,24?,25?,26?,29?,30?/m0/s1
InChIKeyXVLOGMUOGIHPEJ-FBMKDOFISA-N
MW496.74 g/mol
LogP5.33
Rot. Bonds6

About 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea

1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea (PubChem CID 26974857) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
PubChem CID26974857
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
SMILESO=C(NC[C@H]1CCC[C@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H48N4O2/c35-27(33-29-11-21-5-22(12-29)7-23(6-21)13-29)31-17-19-2-1-3-20(4-19)18-32-28(36)34-30-14-24-8-25(15-30)10-26(9-24)16-30/h19-26H,1-18H2,(H2,31,33,35)(H2,32,34,36)/t19-,20-,21?,22?,23?,24?,25?,26?,29?,30?/m0/s1
InChIKeyXVLOGMUOGIHPEJ-FBMKDOFISA-N
XLogP5.33
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea with MolForge

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Related Compounds

1-(Adamantan-1-yl)-3-(1-propylpiperidin-4-yl)urea
CID 24849867
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CID 3221297
N-adamantyl-N'-cyclohexylurea
CID 5029871
1-Adamantan-1-yl-3-decyl-urea
CID 11151795
1,3-Bis(1-adamantyl)urea
CID 3010155
1-Adamantan-1-yl-3-piperidin-4-ylmethyl-urea
CID 14322900
1-Adamantan-1-yl-3-(1-butyl-piperidin-4-yl)-urea
CID 24849868
1-(2-Adamantyl)-3-heptyl-urea
CID 56669515
1-(1-Adamantylmethyl)-3-[6-(1-adamantylmethylcarbamoylamino)hexyl]urea
CID 72195347
1-[1-(1-Adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea
CID 90656037
1-[2-(1-Adamantyl)ethyl]-3-[6-[2-(1-adamantyl)ethylcarbamoylamino]hexyl]urea
CID 156019696

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea (CID 26974857) is 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea is O=C(NC[C@H]1CCC[C@H](CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea?
The InChIKey is XVLOGMUOGIHPEJ-FBMKDOFISA-N. The full InChI is InChI=1S/C30H48N4O2/c35-27(33-29-11-21-5-22(12-29)7-23(6-21)13-29)31-17-19-2-1-3-20(4-19)18-32-28(36)34-30-14-24-8-25(15-30)10-26(9-24)16-30/h19-26H,1-18H2,(H2,31,33,35)(H2,32,34,36)/t19-,20-,21?,22?,23?,24?,25?,26?,29?,30?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea?
1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea has a molecular weight of 496.74 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 26974857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).