1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea

C17H27N3O4 — CID 75363873

IUPAC1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
SMILESO=C(NCC1COCCO1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O4/c21-15(17-6-11-3-12(7-17)5-13(4-11)8-17)19-20-16(22)18-9-14-10-23-1-2-24-14/h11-14H,1-10H2,(H,19,21)(H2,18,20,22)
InChIKeyOSTLZYUXDQCCQF-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.95
Rot. Bonds3

About 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea

1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea (PubChem CID 75363873) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
PubChem CID75363873
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
SMILESO=C(NCC1COCCO1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O4/c21-15(17-6-11-3-12(7-17)5-13(4-11)8-17)19-20-16(22)18-9-14-10-23-1-2-24-14/h11-14H,1-10H2,(H,19,21)(H2,18,20,22)
InChIKeyOSTLZYUXDQCCQF-UHFFFAOYSA-N
XLogP0.95
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea?
The IUPAC name of 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea (CID 75363873) is 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea.
What is the SMILES notation for 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea?
The canonical SMILES for 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea is O=C(NCC1COCCO1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea?
The InChIKey is OSTLZYUXDQCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c21-15(17-6-11-3-12(7-17)5-13(4-11)8-17)19-20-16(22)18-9-14-10-23-1-2-24-14/h11-14H,1-10H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea?
1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea has a molecular weight of 337.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea is sourced from PubChem (CID 75363873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).