N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide

C36H42N4O2 — CID 89185167

IUPACN-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide
SMILESCCCNOCC(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C36H42N4O2/c1-3-24-37-42-27-35(29-14-8-5-9-15-29)39(2)31-22-25-40(26-23-31)32-20-18-30(19-21-32)38-36(41)34-17-11-10-16-33(34)28-12-6-4-7-13-28/h4-21,31,35,37H,3,22-27H2,1-2H3,(H,38,41)
InChIKeyXDPNXTGGRNNUGO-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.18
Rot. Bonds12

About N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide

N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide (PubChem CID 89185167) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide
PubChem CID89185167
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC NameN-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide
SMILESCCCNOCC(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C36H42N4O2/c1-3-24-37-42-27-35(29-14-8-5-9-15-29)39(2)31-22-25-40(26-23-31)32-20-18-30(19-21-32)38-36(41)34-17-11-10-16-33(34)28-12-6-4-7-13-28/h4-21,31,35,37H,3,22-27H2,1-2H3,(H,38,41)
InChIKeyXDPNXTGGRNNUGO-UHFFFAOYSA-N
XLogP7.18
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methyl-[1-[4-[(2-phenylbenzoyl)amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741451
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
CID 20773857
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3,5-dichlorophenyl)benzamide
CID 20773823
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 20773824
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
CID 89016935
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
CID 59128011

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide (CID 89185167) is N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide is CCCNOCC(c1ccccc1)N(C)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide?
The InChIKey is XDPNXTGGRNNUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-3-24-37-42-27-35(29-14-8-5-9-15-29)39(2)31-22-25-40(26-23-31)32-20-18-30(19-21-32)38-36(41)34-17-11-10-16-33(34)28-12-6-4-7-13-28/h4-21,31,35,37H,3,22-27H2,1-2H3,(H,38,41).
What are the key properties of N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide?
N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide has a molecular weight of 562.76 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[methyl-[1-phenyl-2-(propylaminooxy)ethyl]amino]piperidin-1-yl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 89185167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).