N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride

C27H42ClN3O2 — CID 162657143

IUPACN-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCC(NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C27H41N3O2.ClH/c1-19(26-14-20-11-21(15-26)13-22(12-20)16-26)28-25(31)30-10-9-27(32,23-7-5-4-6-8-23)24(18-30)17-29(2)3;/h4-8,19-22,24,32H,9-18H2,1-3H3,(H,28,31);1H
InChIKeyMWCCDGDQNPWPMC-UHFFFAOYSA-N
MW476.11 g/mol
LogP4.49
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride

N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride (PubChem CID 162657143) has the molecular formula C27H42ClN3O2 and a molecular weight of 476.11 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
PubChem CID162657143
Molecular FormulaC27H42ClN3O2
Molecular Weight476.11 g/mol
Exact Mass475.30
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
SMILESCC(NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C27H41N3O2.ClH/c1-19(26-14-20-11-21(15-26)13-22(12-20)16-26)28-25(31)30-10-9-27(32,23-7-5-4-6-8-23)24(18-30)17-29(2)3;/h4-8,19-22,24,32H,9-18H2,1-3H3,(H,28,31);1H
InChIKeyMWCCDGDQNPWPMC-UHFFFAOYSA-N
XLogP4.49
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride (CID 162657143) is N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride is CC(NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is MWCCDGDQNPWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2.ClH/c1-19(26-14-20-11-21(15-26)13-22(12-20)16-26)28-25(31)30-10-9-27(32,23-7-5-4-6-8-23)24(18-30)17-29(2)3;/h4-8,19-22,24,32H,9-18H2,1-3H3,(H,28,31);1H.
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride?
N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 476.11 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162657143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).