1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone

C27H30N2O2 — CID 5242413

IUPAC1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CC(N)CCC1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c1-31-26(22-15-9-4-10-16-22)27(30)29-19-23(28)17-18-24(29)25(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,23-26H,17-19,28H2,1H3
InChIKeyZOOKDNUDYWLIHF-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.52
Rot. Bonds6

About 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone

1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone (PubChem CID 5242413) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone
PubChem CID5242413
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CC(N)CCC1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c1-31-26(22-15-9-4-10-16-22)27(30)29-19-23(28)17-18-24(29)25(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,23-26H,17-19,28H2,1H3
InChIKeyZOOKDNUDYWLIHF-UHFFFAOYSA-N
XLogP4.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
1-(2-methoxy-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106741791
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
cis-methyl (1S,3R)-3-[(1R,4S)-5-[(2S)-2-methoxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentane-1-carboxylate
CID 171679880
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone?
The IUPAC name of 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone (CID 5242413) is 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone is COC(C(=O)N1CC(N)CCC1C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone?
The InChIKey is ZOOKDNUDYWLIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-31-26(22-15-9-4-10-16-22)27(30)29-19-23(28)17-18-24(29)25(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,23-26H,17-19,28H2,1H3.
What are the key properties of 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone?
1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone has a molecular weight of 414.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-benzhydrylpiperidin-1-yl)-2-methoxy-2-phenylethanone is sourced from PubChem (CID 5242413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).