N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide

C27H38N2O2 — CID 37033363

IUPACN-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C27H38N2O2/c30-25(29-12-9-21(10-13-29)7-6-20-4-2-1-3-5-20)8-11-28-26(31)27-17-22-14-23(18-27)16-24(15-22)19-27/h1-5,21-24H,6-19H2,(H,28,31)
InChIKeyCEJDJLBJIUNFOK-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.58
Rot. Bonds7

About N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide

N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 37033363) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
PubChem CID37033363
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC NameN-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C27H38N2O2/c30-25(29-12-9-21(10-13-29)7-6-20-4-2-1-3-5-20)8-11-28-26(31)27-17-22-14-23(18-27)16-24(15-22)19-27/h1-5,21-24H,6-19H2,(H,28,31)
InChIKeyCEJDJLBJIUNFOK-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide (CID 37033363) is N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCC(CCc2ccccc2)CC1.
What is the InChIKey of N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide?
The InChIKey is CEJDJLBJIUNFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c30-25(29-12-9-21(10-13-29)7-6-20-4-2-1-3-5-20)8-11-28-26(31)27-17-22-14-23(18-27)16-24(15-22)19-27/h1-5,21-24H,6-19H2,(H,28,31).
What are the key properties of N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide?
N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 422.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 37033363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).