1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea

C17H30N3O+ — CID 28786562

IUPAC1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea
SMILESO=C(NCC1CC[NH2+]CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,18H,1-11H2,(H2,19,20,21)/p+1
InChIKeyZQMNKAGVCNSSIW-UHFFFAOYSA-O
MW292.45 g/mol
LogP1.23
Rot. Bonds3

About 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea

1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea (PubChem CID 28786562) has the molecular formula C17H30N3O+ and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea
PubChem CID28786562
Molecular FormulaC17H30N3O+
Molecular Weight292.45 g/mol
Exact Mass292.24
IUPAC Name1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea
SMILESO=C(NCC1CC[NH2+]CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,18H,1-11H2,(H2,19,20,21)/p+1
InChIKeyZQMNKAGVCNSSIW-UHFFFAOYSA-O
XLogP1.23
TPSA57.74 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974857
1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
CID 42633447
1-(1-adamantyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 63261849
1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea
CID 61127673
2-(1-adamantylamino)-N-(cyclopropylmethyl)acetamide
CID 28567439
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
4-[(1-adamantylcarbamoylamino)methyl]-N-(2-chlorophenyl)piperidine-1-carboxamide
CID 69082258
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea
CID 143812253
1-(1-adamantyl)-3-(morpholin-3-ylmethyl)urea
CID 103548771
1-(1-adamantyl)-3-[2-(2-aminoethoxy)ethyl]urea
CID 63766148
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea (CID 28786562) is 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea is O=C(NCC1CC[NH2+]CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea?
The InChIKey is ZQMNKAGVCNSSIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N3O/c21-16(19-11-12-1-3-18-4-2-12)20-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,18H,1-11H2,(H2,19,20,21)/p+1.
What are the key properties of 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea?
1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea has a molecular weight of 292.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea is sourced from PubChem (CID 28786562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).