1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea

C27H46N4O2 — CID 45106553

IUPAC1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H46N4O2/c1-20-4-10-29(11-5-20)8-3-9-31(25-6-12-30(13-7-25)21(2)32)26(33)28-27-17-22-14-23(18-27)16-24(15-22)19-27/h20,22-25H,3-19H2,1-2H3,(H,28,33)
InChIKeySFUHHJYQRSMTGP-UHFFFAOYSA-N
MW458.69 g/mol
LogP4.10
Rot. Bonds6

About 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea

1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 45106553) has the molecular formula C27H46N4O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID45106553
Molecular FormulaC27H46N4O2
Molecular Weight458.69 g/mol
Exact Mass458.36
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H46N4O2/c1-20-4-10-29(11-5-20)8-3-9-31(25-6-12-30(13-7-25)21(2)32)26(33)28-27-17-22-14-23(18-27)16-24(15-22)19-27/h20,22-25H,3-19H2,1-2H3,(H,28,33)
InChIKeySFUHHJYQRSMTGP-UHFFFAOYSA-N
XLogP4.10
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea (CID 45106553) is 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea is CC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is SFUHHJYQRSMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O2/c1-20-4-10-29(11-5-20)8-3-9-31(25-6-12-30(13-7-25)21(2)32)26(33)28-27-17-22-14-23(18-27)16-24(15-22)19-27/h20,22-25H,3-19H2,1-2H3,(H,28,33).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea?
1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 458.69 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)-1-[3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 45106553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).