1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

C17H27ClN2O3 — CID 100613709

IUPAC1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1COCCO1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H27ClN2O3/c18-17-6-12-3-13(7-17)5-16(4-12,10-17)11-20-15(21)19-8-14-9-22-1-2-23-14/h12-14H,1-11H2,(H2,19,20,21)/t12-,13-,14+,16?,17?/m1/s1
InChIKeyBRMIXKSIKSZKIN-FECGAJCESA-N
MW342.87 g/mol
LogP2.28
Rot. Bonds4

About 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (PubChem CID 100613709) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
PubChem CID100613709
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1COCCO1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H27ClN2O3/c18-17-6-12-3-13(7-17)5-16(4-12,10-17)11-20-15(21)19-8-14-9-22-1-2-23-14/h12-14H,1-11H2,(H2,19,20,21)/t12-,13-,14+,16?,17?/m1/s1
InChIKeyBRMIXKSIKSZKIN-FECGAJCESA-N
XLogP2.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Adamantylmethyl)-3-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 75363872
1-(1-adamantylmethyl)-3-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 94663378
1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 94663379
1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 100904852
1-[(3-Chloro-1-adamantyl)methyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 102555264

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The IUPAC name of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (CID 100613709) is 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is O=C(NC[C@H]1COCCO1)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The InChIKey is BRMIXKSIKSZKIN-FECGAJCESA-N. The full InChI is InChI=1S/C17H27ClN2O3/c18-17-6-12-3-13(7-17)5-16(4-12,10-17)11-20-15(21)19-8-14-9-22-1-2-23-14/h12-14H,1-11H2,(H2,19,20,21)/t12-,13-,14+,16?,17?/m1/s1.
What are the key properties of 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea has a molecular weight of 342.87 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is sourced from PubChem (CID 100613709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).