2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone

C35H45N5O2 — CID 159687270

IUPAC2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone
SMILESCN(C)C1CCN(c2ccc(CC(=O)c3cccc(C(=O)Cc4ccc(N5CCC(N(C)C)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C35H45N5O2/c1-37(2)28-16-20-39(21-17-28)30-12-8-26(9-13-30)24-34(41)32-6-5-7-33(36-32)35(42)25-27-10-14-31(15-11-27)40-22-18-29(19-23-40)38(3)4/h5-15,28-29H,16-25H2,1-4H3
InChIKeyXHKKGVTXNMDEQA-UHFFFAOYSA-N
MW567.78 g/mol
LogP4.99
Rot. Bonds10

About 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone

2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone (PubChem CID 159687270) has the molecular formula C35H45N5O2 and a molecular weight of 567.78 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone
PubChem CID159687270
Molecular FormulaC35H45N5O2
Molecular Weight567.78 g/mol
Exact Mass567.36
IUPAC Name2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone
SMILESCN(C)C1CCN(c2ccc(CC(=O)c3cccc(C(=O)Cc4ccc(N5CCC(N(C)C)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C35H45N5O2/c1-37(2)28-16-20-39(21-17-28)30-12-8-26(9-13-30)24-34(41)32-6-5-7-33(36-32)35(42)25-27-10-14-31(15-11-27)40-22-18-29(19-23-40)38(3)4/h5-15,28-29H,16-25H2,1-4H3
InChIKeyXHKKGVTXNMDEQA-UHFFFAOYSA-N
XLogP4.99
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.78
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586241
1-[4-(aminomethyl)phenyl]-N,N-dimethylpiperidin-4-amine;azane;4-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
CID 159113137
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
(1R)-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 78939752
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
CID 126464692
N,N-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-amine
CID 63059689
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone
CID 147403740
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone
CID 152882509
2-[4-(dimethylamino)piperidin-1-yl]-1-methylbenzimidazole-4-carboxylic acid
CID 151822810
2-amino-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]acetamide;trihydrochloride
CID 119903679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone (CID 159687270) is 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone is CN(C)C1CCN(c2ccc(CC(=O)c3cccc(C(=O)Cc4ccc(N5CCC(N(C)C)CC5)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone?
The InChIKey is XHKKGVTXNMDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O2/c1-37(2)28-16-20-39(21-17-28)30-12-8-26(9-13-30)24-34(41)32-6-5-7-33(36-32)35(42)25-27-10-14-31(15-11-27)40-22-18-29(19-23-40)38(3)4/h5-15,28-29H,16-25H2,1-4H3.
What are the key properties of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone?
2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone has a molecular weight of 567.78 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]acetyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 159687270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).