1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea

C17H29N3O — CID 79872877

IUPAC1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea
SMILESCC1CNCCC1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/c1-11-10-18-3-2-15(11)19-16(21)20-17-7-12-4-13(8-17)6-14(5-12)9-17/h11-15,18H,2-10H2,1H3,(H2,19,20,21)
InChIKeyQREYXCVVDBWYBO-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.25
Rot. Bonds2

About 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea

1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea (PubChem CID 79872877) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea
PubChem CID79872877
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea
SMILESCC1CNCCC1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/c1-11-10-18-3-2-15(11)19-16(21)20-17-7-12-4-13(8-17)6-14(5-12)9-17/h11-15,18H,2-10H2,1H3,(H2,19,20,21)
InChIKeyQREYXCVVDBWYBO-UHFFFAOYSA-N
XLogP2.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea (CID 79872877) is 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea is CC1CNCCC1NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea?
The InChIKey is QREYXCVVDBWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-11-10-18-3-2-15(11)19-16(21)20-17-7-12-4-13(8-17)6-14(5-12)9-17/h11-15,18H,2-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea?
1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea has a molecular weight of 291.44 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea is sourced from PubChem (CID 79872877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).