diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium

C29H43N4O3+ — CID 143452986

IUPACdiethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(O)=[N+](CC)CC)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H42N4O3/c1-6-22(7-2)28(34)30-24-15-16-25(26(21-24)36-5)32-17-19-33(20-18-32)27(23-13-11-10-12-14-23)29(35)31(8-3)9-4/h10-16,21-22,27H,6-9,17-20H2,1-5H3,(H,30,34)/p+1
InChIKeyUFLAATHHYNJWMT-UHFFFAOYSA-O
MW495.69 g/mol
LogP4.94
Rot. Bonds11

About diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium

diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium (PubChem CID 143452986) has the molecular formula C29H43N4O3+ and a molecular weight of 495.69 g/mol. Its IUPAC name is diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
PubChem CID143452986
Molecular FormulaC29H43N4O3+
Molecular Weight495.69 g/mol
Exact Mass495.33
IUPAC Namediethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(O)=[N+](CC)CC)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H42N4O3/c1-6-22(7-2)28(34)30-24-15-16-25(26(21-24)36-5)32-17-19-33(20-18-32)27(23-13-11-10-12-14-23)29(35)31(8-3)9-4/h10-16,21-22,27H,6-9,17-20H2,1-5H3,(H,30,34)/p+1
InChIKeyUFLAATHHYNJWMT-UHFFFAOYSA-O
XLogP4.94
TPSA68.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2549166
N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
CID 58870668
5-[(2,2-diphenylacetyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide
CID 3900419
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
N-(4-acetamido-3-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505439
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 55470526

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium?
The IUPAC name of diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium (CID 143452986) is diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium.
What is the SMILES notation for diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium?
The canonical SMILES for diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(O)=[N+](CC)CC)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium?
The InChIKey is UFLAATHHYNJWMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N4O3/c1-6-22(7-2)28(34)30-24-15-16-25(26(21-24)36-5)32-17-19-33(20-18-32)27(23-13-11-10-12-14-23)29(35)31(8-3)9-4/h10-16,21-22,27H,6-9,17-20H2,1-5H3,(H,30,34)/p+1.
What are the key properties of diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium?
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium has a molecular weight of 495.69 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium is sourced from PubChem (CID 143452986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).