propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate

C26H46N2O3 — CID 11362548

IUPACpropan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O3/c1-20(2)31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-17-21-14-22(18-26)16-23(15-21)19-26/h20-23H,3-19H2,1-2H3,(H2,27,28,30)
InChIKeyPLYDUKKPAOVOGM-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.11
Rot. Bonds14

About propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate

propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11362548) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Namepropan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11362548
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Namepropan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H46N2O3/c1-20(2)31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-17-21-14-22(18-26)16-23(15-21)19-26/h20-23H,3-19H2,1-2H3,(H2,27,28,30)
InChIKeyPLYDUKKPAOVOGM-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(3-Adamantan-1-yl-ureido)dodecanoic acid
CID 10069117
1-Adamantan-1-yl-3-(6-propyloxyhexyl)urea
CID 9927748
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid butyl ester
CID 11236241
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid allyl ester
CID 11362503
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid propyl ester
CID 11373914
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid sec-butyl ester
CID 44422339
4-(3-Adamantan-1-yl-ureido)-butyric acid pentyl ester
CID 11187224
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid ethyl ester
CID 11212321
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid methyl ester
CID 11223497
12-(3-Adamantan-1-yl-ureido)-dodecanoic acid tert-butyl ester
CID 11247888
Pentyl 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 11303864
8-[4-(3-Adamantan-1-yl-ureido)-butyryloxy]-octanoic acid ethyl ester
CID 11305487

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11362548) is propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate is CC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is PLYDUKKPAOVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-20(2)31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-17-21-14-22(18-26)16-23(15-21)19-26/h20-23H,3-19H2,1-2H3,(H2,27,28,30).
What are the key properties of propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate?
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 434.67 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11362548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).