1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone

C30H31N3O — CID 54116273

IUPAC1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C30H31N3O/c34-30(20-24-11-5-2-6-12-24)33-18-16-26(21-27(33)19-23-9-3-1-4-10-23)32-22-25-15-17-31-29-14-8-7-13-28(25)29/h1-15,17,26-27,32H,16,18-22H2
InChIKeyNKOIXVRNECOYPP-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.17
Rot. Bonds7

About 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone

1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone (PubChem CID 54116273) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
PubChem CID54116273
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C30H31N3O/c34-30(20-24-11-5-2-6-12-24)33-18-16-26(21-27(33)19-23-9-3-1-4-10-23)32-22-25-15-17-31-29-14-8-7-13-28(25)29/h1-15,17,26-27,32H,16,18-22H2
InChIKeyNKOIXVRNECOYPP-UHFFFAOYSA-N
XLogP5.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236
(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57094336
N-[2-benzyl-1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
CID 54259584
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 139663461
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57048940
[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57134719

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone (CID 54116273) is 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone?
The InChIKey is NKOIXVRNECOYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c34-30(20-24-11-5-2-6-12-24)33-18-16-26(21-27(33)19-23-9-3-1-4-10-23)32-22-25-15-17-31-29-14-8-7-13-28(25)29/h1-15,17,26-27,32H,16,18-22H2.
What are the key properties of 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone?
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone has a molecular weight of 449.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54116273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).